
 PSB-6426

 66 68  0  0  0  0  0  0  0  0999 V2000
   10.2338    1.6580   -0.4056 C   0  0  0  0  0
    9.0441    0.8001   -0.7848 C   0  0  0  0  0
    8.8568   -0.1853    0.2181 O   0  0  0  0  0
    7.4601   -0.9972    0.2123 P   0  0  0  0  0
    6.2570   -0.1205    0.0339 O   0  0  0  0  0
    7.6751   -2.3126   -0.9990 C   0  0  0  0  0
    6.5239   -3.2550   -1.2826 C   0  0  0  0  0
    6.5320   -4.0396   -2.4432 C   0  0  0  0  0
    5.4404   -4.8612   -2.7595 C   0  0  0  0  0
    4.3156   -4.9107   -1.9275 C   0  0  0  0  0
    4.3438   -4.1883   -0.7365 C   0  0  0  0  0
    5.4366   -3.3750   -0.4147 C   0  0  0  0  0
    3.2030   -5.6710   -2.3576 N   0  0  0  0  0
    1.9312   -5.6685   -1.7993 C   0  0  0  0  0
    1.5715   -5.0506   -0.7976 O   0  0  0  0  0
    0.9346   -6.5609   -2.5580 C   0  0  0  0  0
   -0.4149   -6.2858   -2.0894 N   0  0  0  0  0
   -1.5052   -6.2237   -2.9279 C   0  0  0  0  0
   -1.4578   -6.5419   -4.1146 O   0  0  0  0  0
   -2.7572   -5.6284   -2.2667 C   0  0  0  0  0
   -3.9224   -5.4285   -3.2428 C   0  0  0  0  0
   -5.0310   -5.1550   -2.2498 C   0  0  0  0  0
   -4.7242   -6.2320   -1.1804 C   0  0  0  0  0
   -3.2742   -6.3436   -1.1305 O   0  0  0  0  0
   -5.2979   -5.9148    0.1364 N   0  0  0  0  0
   -4.5096   -5.7483    1.2583 C   0  0  0  0  0
   -5.0313   -5.4567    2.4544 C   0  0  0  0  0
   -6.4866   -5.2985    2.5807 C   0  0  0  0  0
   -7.0028   -4.9855    3.6454 O   0  0  0  0  0
   -7.2040   -5.5227    1.4409 N   0  0  0  0  0
   -6.6883   -5.8577    0.2171 C   0  0  0  0  0
   -7.4389   -6.0599   -0.7340 O   0  0  0  0  0
   -4.8576   -3.8180   -1.7425 O   0  0  0  0  0
   -4.2516   -6.5992   -3.9919 O   0  0  0  0  0
    7.5084   -1.7630    1.6337 O   0  0  0  0  0
    7.3080   -0.9789    2.7971 C   0  0  0  0  0
    7.2997   -1.8996    3.9993 C   0  0  0  0  0
   10.4413    2.4017   -1.1798 H   0  0  0  0  0
   11.1255    1.0407   -0.2569 H   0  0  0  0  0
   10.0450    2.1782    0.5396 H   0  0  0  0  0
    9.2232    0.3039   -1.7426 H   0  0  0  0  0
    8.1511    1.4269   -0.8717 H   0  0  0  0  0
    8.5444   -2.9099   -0.7019 H   0  0  0  0  0
    7.9308   -1.8142   -1.9425 H   0  0  0  0  0
    7.3775   -3.9976   -3.1283 H   0  0  0  0  0
    5.4747   -5.4303   -3.6858 H   0  0  0  0  0
    3.5222   -4.2205   -0.0273 H   0  0  0  0  0
    5.3885   -2.8200    0.5199 H   0  0  0  0  0
    3.3244   -6.1750   -3.2274 H   0  0  0  0  0
    1.1602   -7.6083   -2.3395 H   0  0  0  0  0
    1.0092   -6.3742   -3.6327 H   0  0  0  0  0
   -0.5025   -5.9408   -1.1364 H   0  0  0  0  0
   -2.4461   -4.6456   -1.8872 H   0  0  0  0  0
   -3.7410   -4.6018   -3.9356 H   0  0  0  0  0
   -6.0366   -5.2470   -2.6694 H   0  0  0  0  0
   -5.1110   -7.2096   -1.4944 H   0  0  0  0  0
   -3.4357   -5.8691    1.1464 H   0  0  0  0  0
   -4.4334   -5.3261    3.3458 H   0  0  0  0  0
   -8.2072   -5.4386    1.5047 H   0  0  0  0  0
   -5.1420   -3.8275   -0.8095 H   0  0  0  0  0
   -3.5003   -6.7593   -4.6033 H   0  0  0  0  0
    6.3532   -0.4487    2.7252 H   0  0  0  0  0
    8.1166   -0.2469    2.8850 H   0  0  0  0  0
    6.4839   -2.6263    3.9208 H   0  0  0  0  0
    7.1778   -1.3325    4.9261 H   0  0  0  0  0
    8.2313   -2.4732    4.0536 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  2 42  1  0  0  0
  3  4  1  0  0  0
  4 35  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  6 44  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 45  1  0  0  0
  9 10  2  0  0  0
  9 46  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 47  1  0  0  0
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 20 24  1  0  0  0
 20 21  1  0  0  0
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 31 32  2  0  0  0
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 36 37  1  0  0  0
 36 62  1  0  0  0
 36 63  1  0  0  0
 37 64  1  0  0  0
 37 65  1  0  0  0
 37 66  1  0  0  0
M  END

>  <Chemical Name>
PSB-6426

>  <PubChem CID>
24949079

>  <Formula>
C22H29N4O10P

>  <Molecular Weight>
540.466000

>  <IUPAC Name>
(2S,3S,4R,5R)-N-[2-[4-(diethoxyphosphorylmethyl)anilino]-2-oxoethyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide

>  <XlogP>
-1.6

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCOP(=O)(CC1=CC=C(C=C1)NC(=O)CNC(=O)C2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)OCC

>  <Isomeric SMILES>
CCOP(=O)(CC1=CC=C(C=C1)NC(=O)CNC(=O)[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)OCC

>  <InChI Std. ID>
InChI=1S/C22H29N4O10P/c1-3-34-37(33,35-4-2)12-13-5-7-14(8-6-13)24-16(28)11-23-20(31)19-17(29)18(30)21(36-19)26-10-9-15(27)25-22(26)32/h5-10,17-19,21,29-30H,3-4,11-12H2,1-2H3,(H,23,31)(H,24,28)(H,25,27,32)/t17-,18+,19-,21+/m0/s1

>  <InChI Key>
AEVBPXDFDKBGLT-YOUFYPILSA-N

