[[(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-(2-methylbutylsulfanyl)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-(2-methylpropylsulfanyl)ethylamino]-3-oxopropyl]amino]-4-oxobutyl] hydrogen phosphate

C51H90N14O32P6S2 — CID 175061074

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-(2-methylbutylsulfanyl)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-(2-methylpropylsulfanyl)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-(2-methylbutylsulfanyl)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-(2-methylpropylsulfanyl)ethylamino]-3-oxopropyl]amino]-4-oxobutyl] hydrogen phosphate (PubChem CID 175061074) has the molecular formula C51H90N14O32P6S2 and a molecular weight of 1661.32 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-(2-methylbutylsulfanyl)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-(2-methylpropylsulfanyl)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-(2-methylbutylsulfanyl)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-(2-methylpropylsulfanyl)ethylamino]-3-oxopropyl]amino]-4-oxobutyl] hydrogen phosphate
• PubChem CID: 175061074
• Molecular Formula: C51H90N14O32P6S2
• Molecular Weight: 1661.32 g/mol
• Exact Mass: 1660.37
• 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-(2-methylbutylsulfanyl)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-(2-methylpropylsulfanyl)ethylamino]-3-oxopropyl]amino]-4-oxobutyl] hydrogen phosphate
• SMILES: CC(C)CSCCNC(=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.CCC(C)CSCCNC(=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/C26H46N7O16P3S.C25H44N7O16P3S/c1-5-15(2)11-53-9-8-28-17(34)6-7-29-24(37)21(36)26(3,4)12-46-52(43,44)49-51(41,42)45-10-16-20(48-50(38,39)40)19(35)25(47-16)33-14-32-18-22(27)30-13-31-23(18)33;1-14(2)10-52-8-7-27-16(33)5-6-28-23(36)20(35)25(3,4)11-45-51(42,43)48-50(40,41)44-9-15-19(47-49(37,38)39)18(34)24(46-15)32-13-31-17-21(26)29-12-30-22(17)32/h13-16,19-21,25,35-36H,5-12H2,1-4H3,(H,28,34)(H,29,37)(H,41,42)(H,43,44)(H2,27,30,31)(H2,38,39,40);12-15,18-20,24,34-35H,5-11H2,1-4H3,(H,27,33)(H,28,36)(H,40,41)(H,42,43)(H2,26,29,30)(H2,37,38,39)/t15?,16-,19-,20-,21?,25-;15-,18-,19-,20?,24-/m11/s1
• InChIKey: JSEWBCBBHBPKBA-QYRSPZOPSA-N
• XLogP: -0.02
• TPSA: 693.12 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 36
• Rotatable Bonds: 43
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1661.32
LogP ≤ 5	-0.02
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-(2-methylbutylsulfanyl)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-(2-methylpropylsulfanyl)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-(2-methylbutylsulfanyl)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-(2-methylpropylsulfanyl)ethylamino]-3-oxopropyl]amino]-4-oxobutyl] hydrogen phosphate (CID 175061074) 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-(2-methylbutylsulfanyl)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-(2-methylpropylsulfanyl)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-(2-methylbutylsulfanyl)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-(2-methylpropylsulfanyl)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-(2-methylbutylsulfanyl)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-(2-methylpropylsulfanyl)ethylamino]-3-oxopropyl]amino]-4-oxobutyl] hydrogen phosphate is CC(C)CSCCNC(=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.CCC(C)CSCCNC(=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-(2-methylbutylsulfanyl)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-(2-methylpropylsulfanyl)ethylamino]-3-oxopropyl]amino]-4-oxobutyl] hydrogen phosphate?

The InChIKey is JSEWBCBBHBPKBA-QYRSPZOPSA-N. The full InChI is InChI=1S/C26H46N7O16P3S.C25H44N7O16P3S/c1-5-15(2)11-53-9-8-28-17(34)6-7-29-24(37)21(36)26(3,4)12-46-52(43,44)49-51(41,42)45-10-16-20(48-50(38,39)40)19(35)25(47-16)33-14-32-18-22(27)30-13-31-23(18)33;1-14(2)10-52-8-7-27-16(33)5-6-28-23(36)20(35)25(3,4)11-45-51(42,43)48-50(40,41)44-9-15-19(47-49(37,38)39)18(34)24(46-15)32-13-31-17-21(26)29-12-30-22(17)32/h13-16,19-21,25,35-36H,5-12H2,1-4H3,(H,28,34)(H,29,37)(H,41,42)(H,43,44)(H2,27,30,31)(H2,38,39,40);12-15,18-20,24,34-35H,5-11H2,1-4H3,(H,27,33)(H,28,36)(H,40,41)(H,42,43)(H2,26,29,30)(H2,37,38,39)/t15?,16-,19-,20-,21?,25-;15-,18-,19-,20?,24-/m11/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-(2-methylbutylsulfanyl)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-(2-methylpropylsulfanyl)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-(2-methylbutylsulfanyl)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-(2-methylpropylsulfanyl)ethylamino]-3-oxopropyl]amino]-4-oxobutyl] hydrogen phosphate has a molecular weight of 1661.32 g/mol, XLogP of -0.02, 43 rotatable bonds, 18 hydrogen bond donors, and 36 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-(2-methylbutylsulfanyl)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-(2-methylpropylsulfanyl)ethylamino]-3-oxopropyl]amino]-4-oxobutyl] hydrogen phosphate is sourced from PubChem (CID 175061074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).