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

C35H51N8O17P3S — CID 57339983

IUPAC[[(2R,3S,4S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-4-[[3-[2-[6-(1H-indol-3-yl)-3-oxohexyl]sulfanylethylamino]-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)NCCSCCC(=O)CCCc1c[nH]c2ccccc12
InChIInChI=1S/C35H51N8O17P3S/c1-35(2,30(47)33(48)38-12-10-26(45)37-13-15-64-14-11-22(44)7-5-6-21-16-39-24-9-4-3-8-23(21)24)18-57-63(54,55)60-62(52,53)56-17-25-29(59-61(49,50)51)28(46)34(58-25)43-20-42-27-31(36)40-19-41-32(27)43/h3-4,8-9,16,19-20,25,28-30,34,39,46-47H,5-7,10-15,17-18H2,1-2H3,(H,37,45)(H,38,48)(H,52,53)(H,54,55)(H2,36,40,41)(H2,49,50,51)/t25-,28+,29-,30+,34?/m1/s1
InChIKeyWZBOPLHVDPQQSX-OUBFPCQSSA-N
MW980.82 g/mol
LogP1.60
Rot. Bonds26

About [[(2R,3S,4S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-4-[[3-[2-[6-(1H-indol-3-yl)-3-oxohexyl]sulfanylethylamino]-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-[6-(1H-indol-3-yl)-3-oxohexyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate (PubChem CID 57339983) has the molecular formula C35H51N8O17P3S and a molecular weight of 980.82 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-[6-(1H-indol-3-yl)-3-oxohexyl]sulfanylethylamino]-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-[6-(1H-indol-3-yl)-3-oxohexyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate
PubChem CID57339983
Molecular FormulaC35H51N8O17P3S
Molecular Weight980.82 g/mol
Exact Mass980.23
IUPAC Name[[(2R,3S,4S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-4-[[3-[2-[6-(1H-indol-3-yl)-3-oxohexyl]sulfanylethylamino]-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)NCCSCCC(=O)CCCc1c[nH]c2ccccc12
InChIInChI=1S/C35H51N8O17P3S/c1-35(2,30(47)33(48)38-12-10-26(45)37-13-15-64-14-11-22(44)7-5-6-21-16-39-24-9-4-3-8-23(21)24)18-57-63(54,55)60-62(52,53)56-17-25-29(59-61(49,50)51)28(46)34(58-25)43-20-42-27-31(36)40-19-41-32(27)43/h3-4,8-9,16,19-20,25,28-30,34,39,46-47H,5-7,10-15,17-18H2,1-2H3,(H,37,45)(H,38,48)(H,52,53)(H,54,55)(H2,36,40,41)(H2,49,50,51)/t25-,28+,29-,30+,34?/m1/s1
InChIKeyWZBOPLHVDPQQSX-OUBFPCQSSA-N
XLogP1.60
TPSA379.42 Ų
H-Bond Donors10
H-Bond Acceptors19
Rotatable Bonds26
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500980.82
LogP ≤ 51.60
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1019

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-[6-(1H-indol-3-yl)-3-oxohexyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[6-(1H-indol-3-yl)-3-oxohexyl]sulfanylethylamino]-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-[6-(1H-indol-3-yl)-3-oxohexyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate (CID 57339983) is [[(2R,3S,4S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-4-[[3-[2-[6-(1H-indol-3-yl)-3-oxohexyl]sulfanylethylamino]-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-[6-(1H-indol-3-yl)-3-oxohexyl]sulfanylethylamino]-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-[6-(1H-indol-3-yl)-3-oxohexyl]sulfanylethylamino]-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)NCCSCCC(=O)CCCc1c[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-[6-(1H-indol-3-yl)-3-oxohexyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate?
The InChIKey is WZBOPLHVDPQQSX-OUBFPCQSSA-N. The full InChI is InChI=1S/C35H51N8O17P3S/c1-35(2,30(47)33(48)38-12-10-26(45)37-13-15-64-14-11-22(44)7-5-6-21-16-39-24-9-4-3-8-23(21)24)18-57-63(54,55)60-62(52,53)56-17-25-29(59-61(49,50)51)28(46)34(58-25)43-20-42-27-31(36)40-19-41-32(27)43/h3-4,8-9,16,19-20,25,28-30,34,39,46-47H,5-7,10-15,17-18H2,1-2H3,(H,37,45)(H,38,48)(H,52,53)(H,54,55)(H2,36,40,41)(H2,49,50,51)/t25-,28+,29-,30+,34?/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-[6-(1H-indol-3-yl)-3-oxohexyl]sulfanylethylamino]-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-[6-(1H-indol-3-yl)-3-oxohexyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate has a molecular weight of 980.82 g/mol, XLogP of 1.60, 26 rotatable bonds, 10 hydrogen bond donors, and 19 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-[6-(1H-indol-3-yl)-3-oxohexyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate is sourced from PubChem (CID 57339983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).