[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-[[3-[2-[2-ethyl-6-(1H-indol-3-yl)-3-oxohexyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] hydrogen phosphate

C37H55N8O17P3S — CID 90663818

About [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-[[3-[2-[2-ethyl-6-(1H-indol-3-yl)-3-oxohexyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] hydrogen phosphate

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-[[3-[2-[2-ethyl-6-(1H-indol-3-yl)-3-oxohexyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] hydrogen phosphate (PubChem CID 90663818) has the molecular formula C37H55N8O17P3S and a molecular weight of 1008.87 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-[[3-[2-[2-ethyl-6-(1H-indol-3-yl)-3-oxohexyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-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] [4-[[3-[2-[2-ethyl-6-(1H-indol-3-yl)-3-oxohexyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] hydrogen phosphate
• PubChem CID: 90663818
• Molecular Formula: C37H55N8O17P3S
• Molecular Weight: 1008.87 g/mol
• Exact Mass: 1008.26
• IUPAC Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-[[3-[2-[2-ethyl-6-(1H-indol-3-yl)-3-oxohexyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] hydrogen phosphate
• SMILES: CCC(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)C(=O)CCCc1c[nH]c2ccccc12
• InChI: InChI=1S/C37H55N8O17P3S/c1-4-22(26(46)11-7-8-23-16-41-25-10-6-5-9-24(23)25)18-66-15-14-39-28(47)12-13-40-35(50)32(49)37(2,3)19-59-65(56,57)62-64(54,55)58-17-27-31(61-63(51,52)53)30(48)36(60-27)45-21-44-29-33(38)42-20-43-34(29)45/h5-6,9-10,16,20-22,27,30-32,36,41,48-49H,4,7-8,11-15,17-19H2,1-3H3,(H,39,47)(H,40,50)(H,54,55)(H,56,57)(H2,38,42,43)(H2,51,52,53)/t22?,27-,30-,31-,32?,36-/m1/s1
• InChIKey: WXAUCSCNAJXICP-UGCBVZATSA-N
• XLogP: 2.24
• TPSA: 379.42 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 27
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1008.87
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

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] [4-[[3-[2-[2-ethyl-6-(1H-indol-3-yl)-3-oxohexyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-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] [4-[[3-[2-[2-ethyl-6-(1H-indol-3-yl)-3-oxohexyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] hydrogen phosphate (CID 90663818) is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-[[3-[2-[2-ethyl-6-(1H-indol-3-yl)-3-oxohexyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-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] [4-[[3-[2-[2-ethyl-6-(1H-indol-3-yl)-3-oxohexyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-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] [4-[[3-[2-[2-ethyl-6-(1H-indol-3-yl)-3-oxohexyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] hydrogen phosphate is CCC(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)C(=O)CCCc1c[nH]c2ccccc12.

What is the InChIKey of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-[[3-[2-[2-ethyl-6-(1H-indol-3-yl)-3-oxohexyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] hydrogen phosphate?

The InChIKey is WXAUCSCNAJXICP-UGCBVZATSA-N. The full InChI is InChI=1S/C37H55N8O17P3S/c1-4-22(26(46)11-7-8-23-16-41-25-10-6-5-9-24(23)25)18-66-15-14-39-28(47)12-13-40-35(50)32(49)37(2,3)19-59-65(56,57)62-64(54,55)58-17-27-31(61-63(51,52)53)30(48)36(60-27)45-21-44-29-33(38)42-20-43-34(29)45/h5-6,9-10,16,20-22,27,30-32,36,41,48-49H,4,7-8,11-15,17-19H2,1-3H3,(H,39,47)(H,40,50)(H,54,55)(H,56,57)(H2,38,42,43)(H2,51,52,53)/t22?,27-,30-,31-,32?,36-/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] [4-[[3-[2-[2-ethyl-6-(1H-indol-3-yl)-3-oxohexyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] hydrogen phosphate?

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-[[3-[2-[2-ethyl-6-(1H-indol-3-yl)-3-oxohexyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] hydrogen phosphate has a molecular weight of 1008.87 g/mol, XLogP of 2.24, 27 rotatable bonds, 10 hydrogen bond donors, and 19 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] [4-[[3-[2-[2-ethyl-6-(1H-indol-3-yl)-3-oxohexyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] hydrogen phosphate is sourced from PubChem (CID 90663818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).