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

C32H47N8O16P3S — CID 57339988

IUPAC[[(2R,3S,4S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-4-[[3-[2-[3-(1H-indol-3-yl)propylsulfanyl]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate
SMILESCC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1OC(n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSCCCc1c[nH]c2ccccc12
InChIInChI=1S/C32H47N8O16P3S/c1-32(2,27(43)30(44)35-10-9-23(41)34-11-13-60-12-5-6-19-14-36-21-8-4-3-7-20(19)21)16-53-59(50,51)56-58(48,49)52-15-22-26(55-57(45,46)47)25(42)31(54-22)40-18-39-24-28(33)37-17-38-29(24)40/h3-4,7-8,14,17-18,22,25-27,31,36,42-43H,5-6,9-13,15-16H2,1-2H3,(H,34,41)(H,35,44)(H,48,49)(H,50,51)(H2,33,37,38)(H2,45,46,47)/t22-,25+,26-,27+,31?/m1/s1
InChIKeyGKQLFVLMGOXLGI-NCVOEMLMSA-N
MW924.76 g/mol
LogP1.25
Rot. Bonds23

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

[[(2R,3S,4S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-4-[[3-[2-[3-(1H-indol-3-yl)propylsulfanyl]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate (PubChem CID 57339988) has the molecular formula C32H47N8O16P3S and a molecular weight of 924.76 g/mol. Its IUPAC name is [[(2R,3S,4S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-4-[[3-[2-[3-(1H-indol-3-yl)propylsulfanyl]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3S,4S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-4-[[3-[2-[3-(1H-indol-3-yl)propylsulfanyl]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate
PubChem CID57339988
Molecular FormulaC32H47N8O16P3S
Molecular Weight924.76 g/mol
Exact Mass924.20
IUPAC Name[[(2R,3S,4S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-4-[[3-[2-[3-(1H-indol-3-yl)propylsulfanyl]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate
SMILESCC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1OC(n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSCCCc1c[nH]c2ccccc12
InChIInChI=1S/C32H47N8O16P3S/c1-32(2,27(43)30(44)35-10-9-23(41)34-11-13-60-12-5-6-19-14-36-21-8-4-3-7-20(19)21)16-53-59(50,51)56-58(48,49)52-15-22-26(55-57(45,46)47)25(42)31(54-22)40-18-39-24-28(33)37-17-38-29(24)40/h3-4,7-8,14,17-18,22,25-27,31,36,42-43H,5-6,9-13,15-16H2,1-2H3,(H,34,41)(H,35,44)(H,48,49)(H,50,51)(H2,33,37,38)(H2,45,46,47)/t22-,25+,26-,27+,31?/m1/s1
InChIKeyGKQLFVLMGOXLGI-NCVOEMLMSA-N
XLogP1.25
TPSA362.35 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds23
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500924.76
LogP ≤ 51.25
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [[(2R,3S,4S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-4-[[3-[2-[3-(1H-indol-3-yl)propylsulfanyl]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-4-[[3-[2-[3-(1H-indol-3-yl)propylsulfanyl]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate?
The IUPAC name of [[(2R,3S,4S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-4-[[3-[2-[3-(1H-indol-3-yl)propylsulfanyl]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate (CID 57339988) is [[(2R,3S,4S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-4-[[3-[2-[3-(1H-indol-3-yl)propylsulfanyl]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate.
What is the SMILES notation for [[(2R,3S,4S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-4-[[3-[2-[3-(1H-indol-3-yl)propylsulfanyl]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate?
The canonical SMILES for [[(2R,3S,4S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-4-[[3-[2-[3-(1H-indol-3-yl)propylsulfanyl]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate is CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1OC(n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSCCCc1c[nH]c2ccccc12.
What is the InChIKey of [[(2R,3S,4S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-4-[[3-[2-[3-(1H-indol-3-yl)propylsulfanyl]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate?
The InChIKey is GKQLFVLMGOXLGI-NCVOEMLMSA-N. The full InChI is InChI=1S/C32H47N8O16P3S/c1-32(2,27(43)30(44)35-10-9-23(41)34-11-13-60-12-5-6-19-14-36-21-8-4-3-7-20(19)21)16-53-59(50,51)56-58(48,49)52-15-22-26(55-57(45,46)47)25(42)31(54-22)40-18-39-24-28(33)37-17-38-29(24)40/h3-4,7-8,14,17-18,22,25-27,31,36,42-43H,5-6,9-13,15-16H2,1-2H3,(H,34,41)(H,35,44)(H,48,49)(H,50,51)(H2,33,37,38)(H2,45,46,47)/t22-,25+,26-,27+,31?/m1/s1.
What are the key properties of [[(2R,3S,4S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-4-[[3-[2-[3-(1H-indol-3-yl)propylsulfanyl]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate?
[[(2R,3S,4S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-4-[[3-[2-[3-(1H-indol-3-yl)propylsulfanyl]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate has a molecular weight of 924.76 g/mol, XLogP of 1.25, 23 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-4-[[3-[2-[3-(1H-indol-3-yl)propylsulfanyl]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate is sourced from PubChem (CID 57339988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).