[(2R,3S,4R)-5-[6-amino-8-[(3-nitrophenyl)methylsulfanyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

C17H19N6O9PS — CID 46875022

IUPAC[(2R,3S,4R)-5-[6-amino-8-[(3-nitrophenyl)methylsulfanyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESNc1ncnc2c1nc(SCc1cccc([N+](=O)[O-])c1)n2C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H19N6O9PS/c18-14-11-15(20-7-19-14)22(16-13(25)12(24)10(32-16)5-31-33(28,29)30)17(21-11)34-6-8-2-1-3-9(4-8)23(26)27/h1-4,7,10,12-13,16,24-25H,5-6H2,(H2,18,19,20)(H2,28,29,30)/t10-,12-,13-,16?/m1/s1
InChIKeyCPWAWCBKSUKLAZ-AARXTDBFSA-N
MW514.41 g/mol
LogP0.34
Rot. Bonds8

About [(2R,3S,4R)-5-[6-amino-8-[(3-nitrophenyl)methylsulfanyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,4R)-5-[6-amino-8-[(3-nitrophenyl)methylsulfanyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 46875022) has the molecular formula C17H19N6O9PS and a molecular weight of 514.41 g/mol. Its IUPAC name is [(2R,3S,4R)-5-[6-amino-8-[(3-nitrophenyl)methylsulfanyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R)-5-[6-amino-8-[(3-nitrophenyl)methylsulfanyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID46875022
Molecular FormulaC17H19N6O9PS
Molecular Weight514.41 g/mol
Exact Mass514.07
IUPAC Name[(2R,3S,4R)-5-[6-amino-8-[(3-nitrophenyl)methylsulfanyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESNc1ncnc2c1nc(SCc1cccc([N+](=O)[O-])c1)n2C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H19N6O9PS/c18-14-11-15(20-7-19-14)22(16-13(25)12(24)10(32-16)5-31-33(28,29)30)17(21-11)34-6-8-2-1-3-9(4-8)23(26)27/h1-4,7,10,12-13,16,24-25H,5-6H2,(H2,18,19,20)(H2,28,29,30)/t10-,12-,13-,16?/m1/s1
InChIKeyCPWAWCBKSUKLAZ-AARXTDBFSA-N
XLogP0.34
TPSA229.21 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.41
LogP ≤ 50.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4R)-5-[6-amino-8-[(4-fluorophenyl)methylsulfanyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 46873861
[(2R,3S,4R)-5-(6-amino-8-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 46875021
[(2R,3S,4R,5R)-5-(6-amino-8-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 73355991
[(2R,3S,4R,5R)-5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 50916646
[(2R,3S,4R)-5-(6-amino-8-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 46873840
disodium;[(2R,3S,4R)-5-(6-amino-8-butylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 46876224
[(2S,3S,4R,5S)-3,4-dihydroxy-5-[6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 40552139
trisodium;[[(2R,3S,4R,5R)-5-(6-amino-8-butylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
CID 171378641
[(2R,3S,4R,5R)-5-[2-amino-8-(2-aminoethylsulfanyl)-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 137119527
tetrasodium;[[[(2R,3S,4R,5R)-5-(6-amino-8-butylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 171378640
CID 131877550
CID 131877550
[[(2R,3R,5R)-5-(6-amino-8-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 172677299

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-5-[6-amino-8-[(3-nitrophenyl)methylsulfanyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,4R)-5-[6-amino-8-[(3-nitrophenyl)methylsulfanyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 46875022) is [(2R,3S,4R)-5-[6-amino-8-[(3-nitrophenyl)methylsulfanyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R)-5-[6-amino-8-[(3-nitrophenyl)methylsulfanyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4R)-5-[6-amino-8-[(3-nitrophenyl)methylsulfanyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is Nc1ncnc2c1nc(SCc1cccc([N+](=O)[O-])c1)n2C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,4R)-5-[6-amino-8-[(3-nitrophenyl)methylsulfanyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is CPWAWCBKSUKLAZ-AARXTDBFSA-N. The full InChI is InChI=1S/C17H19N6O9PS/c18-14-11-15(20-7-19-14)22(16-13(25)12(24)10(32-16)5-31-33(28,29)30)17(21-11)34-6-8-2-1-3-9(4-8)23(26)27/h1-4,7,10,12-13,16,24-25H,5-6H2,(H2,18,19,20)(H2,28,29,30)/t10-,12-,13-,16?/m1/s1.
What are the key properties of [(2R,3S,4R)-5-[6-amino-8-[(3-nitrophenyl)methylsulfanyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,4R)-5-[6-amino-8-[(3-nitrophenyl)methylsulfanyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 514.41 g/mol, XLogP of 0.34, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-5-[6-amino-8-[(3-nitrophenyl)methylsulfanyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 46875022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).