[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-2,2-dimethyl-4-[[3-[2-(3-methylbut-2-enylsulfanyl)ethylamino]-3-oxopropyl]amino]-4-oxobutyl] hydrogen phosphate

C26H44N7O16P3S — CID 134561992

About [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-2,2-dimethyl-4-[[3-[2-(3-methylbut-2-enylsulfanyl)ethylamino]-3-oxopropyl]amino]-4-oxobutyl] hydrogen phosphate

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-2,2-dimethyl-4-[[3-[2-(3-methylbut-2-enylsulfanyl)ethylamino]-3-oxopropyl]amino]-4-oxobutyl] hydrogen phosphate (PubChem CID 134561992) has the molecular formula C26H44N7O16P3S and a molecular weight of 835.66 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-2,2-dimethyl-4-[[3-[2-(3-methylbut-2-enylsulfanyl)ethylamino]-3-oxopropyl]amino]-4-oxobutyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-2,2-dimethyl-4-[[3-[2-(3-methylbut-2-enylsulfanyl)ethylamino]-3-oxopropyl]amino]-4-oxobutyl] hydrogen phosphate
• PubChem CID: 134561992
• Molecular Formula: C26H44N7O16P3S
• Molecular Weight: 835.66 g/mol
• Exact Mass: 835.18
• IUPAC Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-2,2-dimethyl-4-[[3-[2-(3-methylbut-2-enylsulfanyl)ethylamino]-3-oxopropyl]amino]-4-oxobutyl] hydrogen phosphate
• SMILES: CC(C)=CCSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O
• InChI: InChI=1S/C26H44N7O16P3S/c1-15(2)6-9-53-10-8-28-17(34)5-7-29-24(37)21(36)26(3,4)12-46-52(43,44)49-51(41,42)45-11-16-20(48-50(38,39)40)19(35)25(47-16)33-14-32-18-22(27)30-13-31-23(18)33/h6,13-14,16,19-21,25,35-36H,5,7-12H2,1-4H3,(H,28,34)(H,29,37)(H,41,42)(H,43,44)(H2,27,30,31)(H2,38,39,40)/t16-,19-,20-,21?,25-/m1/s1
• InChIKey: WGZQDYUYPHQSGO-PSGBSXFVSA-N
• XLogP: 0.10
• TPSA: 346.56 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	835.66
LogP ≤ 5	0.10
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-2,2-dimethyl-4-[[3-[2-(3-methylbut-2-enylsulfanyl)ethylamino]-3-oxopropyl]amino]-4-oxobutyl] hydrogen phosphate?

The IUPAC name of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-2,2-dimethyl-4-[[3-[2-(3-methylbut-2-enylsulfanyl)ethylamino]-3-oxopropyl]amino]-4-oxobutyl] hydrogen phosphate (CID 134561992) is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-2,2-dimethyl-4-[[3-[2-(3-methylbut-2-enylsulfanyl)ethylamino]-3-oxopropyl]amino]-4-oxobutyl] hydrogen phosphate.

What is the SMILES notation for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-2,2-dimethyl-4-[[3-[2-(3-methylbut-2-enylsulfanyl)ethylamino]-3-oxopropyl]amino]-4-oxobutyl] hydrogen phosphate?

The canonical SMILES for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-2,2-dimethyl-4-[[3-[2-(3-methylbut-2-enylsulfanyl)ethylamino]-3-oxopropyl]amino]-4-oxobutyl] hydrogen phosphate is CC(C)=CCSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O.

What is the InChIKey of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-2,2-dimethyl-4-[[3-[2-(3-methylbut-2-enylsulfanyl)ethylamino]-3-oxopropyl]amino]-4-oxobutyl] hydrogen phosphate?

The InChIKey is WGZQDYUYPHQSGO-PSGBSXFVSA-N. The full InChI is InChI=1S/C26H44N7O16P3S/c1-15(2)6-9-53-10-8-28-17(34)5-7-29-24(37)21(36)26(3,4)12-46-52(43,44)49-51(41,42)45-11-16-20(48-50(38,39)40)19(35)25(47-16)33-14-32-18-22(27)30-13-31-23(18)33/h6,13-14,16,19-21,25,35-36H,5,7-12H2,1-4H3,(H,28,34)(H,29,37)(H,41,42)(H,43,44)(H2,27,30,31)(H2,38,39,40)/t16-,19-,20-,21?,25-/m1/s1.

What are the key properties of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-2,2-dimethyl-4-[[3-[2-(3-methylbut-2-enylsulfanyl)ethylamino]-3-oxopropyl]amino]-4-oxobutyl] hydrogen phosphate?

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-2,2-dimethyl-4-[[3-[2-(3-methylbut-2-enylsulfanyl)ethylamino]-3-oxopropyl]amino]-4-oxobutyl] hydrogen phosphate has a molecular weight of 835.66 g/mol, XLogP of 0.10, 21 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-2,2-dimethyl-4-[[3-[2-(3-methylbut-2-enylsulfanyl)ethylamino]-3-oxopropyl]amino]-4-oxobutyl] hydrogen phosphate is sourced from PubChem (CID 134561992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).