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

C36H53N8O17P3S — CID 90663817

IUPAC[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-4-[[3-[2-[6-(1H-indol-3-yl)-2-methyl-3-oxohexyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate
SMILESCC(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
InChIInChI=1S/C36H53N8O17P3S/c1-21(25(45)10-6-7-22-15-40-24-9-5-4-8-23(22)24)17-65-14-13-38-27(46)11-12-39-34(49)31(48)36(2,3)18-58-64(55,56)61-63(53,54)57-16-26-30(60-62(50,51)52)29(47)35(59-26)44-20-43-28-32(37)41-19-42-33(28)44/h4-5,8-9,15,19-21,26,29-31,35,40,47-48H,6-7,10-14,16-18H2,1-3H3,(H,38,46)(H,39,49)(H,53,54)(H,55,56)(H2,37,41,42)(H2,50,51,52)/t21?,26-,29-,30-,31?,35-/m1/s1
InChIKeyZREMBHSOVXQLTH-RYSOJGPVSA-N
MW994.85 g/mol
LogP1.85
Rot. Bonds26

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

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-4-[[3-[2-[6-(1H-indol-3-yl)-2-methyl-3-oxohexyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate (PubChem CID 90663817) has the molecular formula C36H53N8O17P3S and a molecular weight of 994.85 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-4-[[3-[2-[6-(1H-indol-3-yl)-2-methyl-3-oxohexyl]sulfanylethylamino]-3-oxopropyl]amino]-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] [3-hydroxy-4-[[3-[2-[6-(1H-indol-3-yl)-2-methyl-3-oxohexyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate
PubChem CID90663817
Molecular FormulaC36H53N8O17P3S
Molecular Weight994.85 g/mol
Exact Mass994.25
IUPAC Name[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-4-[[3-[2-[6-(1H-indol-3-yl)-2-methyl-3-oxohexyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate
SMILESCC(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
InChIInChI=1S/C36H53N8O17P3S/c1-21(25(45)10-6-7-22-15-40-24-9-5-4-8-23(22)24)17-65-14-13-38-27(46)11-12-39-34(49)31(48)36(2,3)18-58-64(55,56)61-63(53,54)57-16-26-30(60-62(50,51)52)29(47)35(59-26)44-20-43-28-32(37)41-19-42-33(28)44/h4-5,8-9,15,19-21,26,29-31,35,40,47-48H,6-7,10-14,16-18H2,1-3H3,(H,38,46)(H,39,49)(H,53,54)(H,55,56)(H2,37,41,42)(H2,50,51,52)/t21?,26-,29-,30-,31?,35-/m1/s1
InChIKeyZREMBHSOVXQLTH-RYSOJGPVSA-N
XLogP1.85
TPSA379.42 Ų
H-Bond Donors10
H-Bond Acceptors19
Rotatable Bonds26
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500994.85
LogP ≤ 51.85
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,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-4-[[3-[2-[6-(1H-indol-3-yl)-2-methyl-3-oxohexyl]sulfanylethylamino]-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,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-4-[[3-[2-[6-(1H-indol-3-yl)-2-methyl-3-oxohexyl]sulfanylethylamino]-3-oxopropyl]amino]-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] [3-hydroxy-4-[[3-[2-[6-(1H-indol-3-yl)-2-methyl-3-oxohexyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate (CID 90663817) is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-4-[[3-[2-[6-(1H-indol-3-yl)-2-methyl-3-oxohexyl]sulfanylethylamino]-3-oxopropyl]amino]-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] [3-hydroxy-4-[[3-[2-[6-(1H-indol-3-yl)-2-methyl-3-oxohexyl]sulfanylethylamino]-3-oxopropyl]amino]-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] [3-hydroxy-4-[[3-[2-[6-(1H-indol-3-yl)-2-methyl-3-oxohexyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate is CC(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] [3-hydroxy-4-[[3-[2-[6-(1H-indol-3-yl)-2-methyl-3-oxohexyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate?
The InChIKey is ZREMBHSOVXQLTH-RYSOJGPVSA-N. The full InChI is InChI=1S/C36H53N8O17P3S/c1-21(25(45)10-6-7-22-15-40-24-9-5-4-8-23(22)24)17-65-14-13-38-27(46)11-12-39-34(49)31(48)36(2,3)18-58-64(55,56)61-63(53,54)57-16-26-30(60-62(50,51)52)29(47)35(59-26)44-20-43-28-32(37)41-19-42-33(28)44/h4-5,8-9,15,19-21,26,29-31,35,40,47-48H,6-7,10-14,16-18H2,1-3H3,(H,38,46)(H,39,49)(H,53,54)(H,55,56)(H2,37,41,42)(H2,50,51,52)/t21?,26-,29-,30-,31?,35-/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-4-[[3-[2-[6-(1H-indol-3-yl)-2-methyl-3-oxohexyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate?
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-4-[[3-[2-[6-(1H-indol-3-yl)-2-methyl-3-oxohexyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate has a molecular weight of 994.85 g/mol, XLogP of 1.85, 26 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] [3-hydroxy-4-[[3-[2-[6-(1H-indol-3-yl)-2-methyl-3-oxohexyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate is sourced from PubChem (CID 90663817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).