[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [3-hydroxy-1,4-bis(sulfanyl)butan-2-yl] hydrogen phosphate

C32H46N11O20P3S2 — CID 136901230

About [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [3-hydroxy-1,4-bis(sulfanyl)butan-2-yl] hydrogen phosphate

[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [3-hydroxy-1,4-bis(sulfanyl)butan-2-yl] hydrogen phosphate (PubChem CID 136901230) has the molecular formula C32H46N11O20P3S2 and a molecular weight of 1061.83 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [3-hydroxy-1,4-bis(sulfanyl)butan-2-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [3-hydroxy-1,4-bis(sulfanyl)butan-2-yl] hydrogen phosphate
• PubChem CID: 136901230
• Molecular Formula: C32H46N11O20P3S2
• Molecular Weight: 1061.83 g/mol
• Exact Mass: 1061.16
• IUPAC Name: [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [3-hydroxy-1,4-bis(sulfanyl)butan-2-yl] hydrogen phosphate
• SMILES: Nc1ccn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)C[C@@H]3O)[C@@H](COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)OC(CS)C(O)CS)O2)c(=O)n1
• InChI: InChI=1S/C32H46N11O20P3S2/c33-22-1-3-41(31(47)37-22)24-5-14(44)18(58-24)8-55-64(49,50)61-16-6-25(42-4-2-23(34)38-32(42)48)59-19(16)9-56-65(51,52)62-17-7-26(43-13-36-27-28(43)39-30(35)40-29(27)46)60-20(17)10-57-66(53,54)63-21(12-68)15(45)11-67/h1-4,13-21,24-26,44-45,67-68H,5-12H2,(H,49,50)(H,51,52)(H,53,54)(H2,33,37,47)(H2,34,38,48)(H3,35,39,40,46)/t14-,15?,16-,17-,18+,19+,20+,21?,24+,25+,26+/m0/s1
• InChIKey: SMAIYFQLPOGWDF-RRXWOPLHSA-N
• XLogP: -1.67
• TPSA: 446.84 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 29
• Rotatable Bonds: 21
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1061.83
LogP ≤ 5	-1.67
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [3-hydroxy-1,4-bis(sulfanyl)butan-2-yl] hydrogen phosphate?

The IUPAC name of [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [3-hydroxy-1,4-bis(sulfanyl)butan-2-yl] hydrogen phosphate (CID 136901230) is [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [3-hydroxy-1,4-bis(sulfanyl)butan-2-yl] hydrogen phosphate.

What is the SMILES notation for [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [3-hydroxy-1,4-bis(sulfanyl)butan-2-yl] hydrogen phosphate?

The canonical SMILES for [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [3-hydroxy-1,4-bis(sulfanyl)butan-2-yl] hydrogen phosphate is Nc1ccn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)C[C@@H]3O)[C@@H](COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)OC(CS)C(O)CS)O2)c(=O)n1.

What is the InChIKey of [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [3-hydroxy-1,4-bis(sulfanyl)butan-2-yl] hydrogen phosphate?

The InChIKey is SMAIYFQLPOGWDF-RRXWOPLHSA-N. The full InChI is InChI=1S/C32H46N11O20P3S2/c33-22-1-3-41(31(47)37-22)24-5-14(44)18(58-24)8-55-64(49,50)61-16-6-25(42-4-2-23(34)38-32(42)48)59-19(16)9-56-65(51,52)62-17-7-26(43-13-36-27-28(43)39-30(35)40-29(27)46)60-20(17)10-57-66(53,54)63-21(12-68)15(45)11-67/h1-4,13-21,24-26,44-45,67-68H,5-12H2,(H,49,50)(H,51,52)(H,53,54)(H2,33,37,47)(H2,34,38,48)(H3,35,39,40,46)/t14-,15?,16-,17-,18+,19+,20+,21?,24+,25+,26+/m0/s1.

What are the key properties of [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [3-hydroxy-1,4-bis(sulfanyl)butan-2-yl] hydrogen phosphate?

[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [3-hydroxy-1,4-bis(sulfanyl)butan-2-yl] hydrogen phosphate has a molecular weight of 1061.83 g/mol, XLogP of -1.67, 21 rotatable bonds, 11 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [3-hydroxy-1,4-bis(sulfanyl)butan-2-yl] hydrogen phosphate is sourced from PubChem (CID 136901230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).