C07302 - Compound Summary (CID 441255)
Table of Contents Properties Computed from Structure:
Molecular Weight | 961.718123 [g/mol] | Molecular Formula | C31H46N7O20P3S | XLogP3-AA | -5.2 | H-Bond Donor | 11 | H-Bond Acceptor | 25 | Rotatable Bond Count | 24 | Tautomer Count | 36 | Exact Mass | 961.173117 | MonoIsotopic Mass | 961.173117 | Topological Polar Surface Area | 413 | Heavy Atom Count | 62 | Formal Charge | 0 | Complexity | 1670 | Isotope Atom Count | 0 | Defined Atom StereoCenter Count | 4 | Undefined Atom StereoCenter Count | 2 | Defined Bond StereoCenter Count | 0 | Undefined Bond StereoCenter Count | 0 | Covalently-Bonded Unit Count | 1 |
Descriptors Computed from Structure:
IUPAC Name: S-[2-[3-[[4-[[[(2R,3S,4R, 5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy- hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3, 3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanethioate
Canonical SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C (C(=O)NCCC(=O)NCCSC(=O)CC(C4=CC(=C(C=C4)OC)O)O)O
Isomeric SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN= C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(C4=CC(=C(C=C4)OC)O)O)O
InChI: InChI=1S/C31H46N7O20P3S/c1-31(2, 26(44)29(45)34-7-6-21(41)33-8-9-62-22(42)11-17(39)16-4-5-19(53-3)18(40) 10-16)13-55-61(51,52)58-60(49,50)54-12-20-25(57-59(46, 47)48)24(43)30(56-20)38-15-37-23-27(32)35-14-36-28(23)38/h4-5,10,14-15, 17,20,24-26,30,39-40,43-44H,6-9,11-13H2,1-3H3,(H,33,41)(H,34,45)(H,49, 50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/t17?,20-,24-,25-,26?,30-/m1/s1
InChIKey: QSLKARMQBYYEDQ-RCZXXQHCSA-N
Compound Information:
Substance Information:
Substances: 2 Links
Category: [for same structure substances]
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| Compound ID | 441255 |
| Molecular Weight | 961.718123 [g/mol] |
| Molecular Formula | C31H46N7O20P3S |
| XLogP3-AA | -5.2 |
| H-Bond Donor | 11 |
| H-Bond Acceptor | 25 |
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