[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-4-[[3-[2-[7-(1H-indol-3-yl)-3-methyl-4-oxoheptan-2-yl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate

C37H55N8O17P3S — CID 90663819

IUPAC[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-4-[[3-[2-[7-(1H-indol-3-yl)-3-methyl-4-oxoheptan-2-yl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate
SMILESCC(SCCNC(=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(C)C(=O)CCCc1c[nH]c2ccccc12
InChIInChI=1S/C37H55N8O17P3S/c1-21(26(46)11-7-8-23-16-41-25-10-6-5-9-24(23)25)22(2)66-15-14-39-28(47)12-13-40-35(50)32(49)37(3,4)18-59-65(56,57)62-64(54,55)58-17-27-31(61-63(51,52)53)30(48)36(60-27)45-20-44-29-33(38)42-19-43-34(29)45/h5-6,9-10,16,19-22,27,30-32,36,41,48-49H,7-8,11-15,17-18H2,1-4H3,(H,39,47)(H,40,50)(H,54,55)(H,56,57)(H2,38,42,43)(H2,51,52,53)/t21?,22?,27-,30-,31-,32?,36-/m1/s1
InChIKeyYVVFQPHWORRHTD-OAUDZWTDSA-N
MW1008.87 g/mol
LogP2.24
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-[7-(1H-indol-3-yl)-3-methyl-4-oxoheptan-2-yl]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-[7-(1H-indol-3-yl)-3-methyl-4-oxoheptan-2-yl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate (PubChem CID 90663819) 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] [3-hydroxy-4-[[3-[2-[7-(1H-indol-3-yl)-3-methyl-4-oxoheptan-2-yl]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-[7-(1H-indol-3-yl)-3-methyl-4-oxoheptan-2-yl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate
PubChem CID90663819
Molecular FormulaC37H55N8O17P3S
Molecular Weight1008.87 g/mol
Exact Mass1008.26
IUPAC Name[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-4-[[3-[2-[7-(1H-indol-3-yl)-3-methyl-4-oxoheptan-2-yl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate
SMILESCC(SCCNC(=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(C)C(=O)CCCc1c[nH]c2ccccc12
InChIInChI=1S/C37H55N8O17P3S/c1-21(26(46)11-7-8-23-16-41-25-10-6-5-9-24(23)25)22(2)66-15-14-39-28(47)12-13-40-35(50)32(49)37(3,4)18-59-65(56,57)62-64(54,55)58-17-27-31(61-63(51,52)53)30(48)36(60-27)45-20-44-29-33(38)42-19-43-34(29)45/h5-6,9-10,16,19-22,27,30-32,36,41,48-49H,7-8,11-15,17-18H2,1-4H3,(H,39,47)(H,40,50)(H,54,55)(H,56,57)(H2,38,42,43)(H2,51,52,53)/t21?,22?,27-,30-,31-,32?,36-/m1/s1
InChIKeyYVVFQPHWORRHTD-OAUDZWTDSA-N
XLogP2.24
TPSA379.42 Ų
H-Bond Donors10
H-Bond Acceptors19
Rotatable Bonds26
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001008.87
LogP ≤ 52.24
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-[7-(1H-indol-3-yl)-3-methyl-4-oxoheptan-2-yl]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-[7-(1H-indol-3-yl)-3-methyl-4-oxoheptan-2-yl]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-[7-(1H-indol-3-yl)-3-methyl-4-oxoheptan-2-yl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate (CID 90663819) is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-4-[[3-[2-[7-(1H-indol-3-yl)-3-methyl-4-oxoheptan-2-yl]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-[7-(1H-indol-3-yl)-3-methyl-4-oxoheptan-2-yl]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-[7-(1H-indol-3-yl)-3-methyl-4-oxoheptan-2-yl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate is CC(SCCNC(=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(C)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-[7-(1H-indol-3-yl)-3-methyl-4-oxoheptan-2-yl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate?
The InChIKey is YVVFQPHWORRHTD-OAUDZWTDSA-N. The full InChI is InChI=1S/C37H55N8O17P3S/c1-21(26(46)11-7-8-23-16-41-25-10-6-5-9-24(23)25)22(2)66-15-14-39-28(47)12-13-40-35(50)32(49)37(3,4)18-59-65(56,57)62-64(54,55)58-17-27-31(61-63(51,52)53)30(48)36(60-27)45-20-44-29-33(38)42-19-43-34(29)45/h5-6,9-10,16,19-22,27,30-32,36,41,48-49H,7-8,11-15,17-18H2,1-4H3,(H,39,47)(H,40,50)(H,54,55)(H,56,57)(H2,38,42,43)(H2,51,52,53)/t21?,22?,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] [3-hydroxy-4-[[3-[2-[7-(1H-indol-3-yl)-3-methyl-4-oxoheptan-2-yl]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-[7-(1H-indol-3-yl)-3-methyl-4-oxoheptan-2-yl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate has a molecular weight of 1008.87 g/mol, XLogP of 2.24, 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-[7-(1H-indol-3-yl)-3-methyl-4-oxoheptan-2-yl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate is sourced from PubChem (CID 90663819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).