[(2R,3S,4R)-3,4-dihydroxy-5-[8-[(4-nitrophenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate

C17H18N5O10PS — CID 135976304

IUPAC[(2R,3S,4R)-3,4-dihydroxy-5-[8-[(4-nitrophenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
SMILESO=c1[nH]cnc2c1nc(SCc1ccc([N+](=O)[O-])cc1)n2C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H18N5O10PS/c23-12-10(5-31-33(28,29)30)32-16(13(12)24)21-14-11(15(25)19-7-18-14)20-17(21)34-6-8-1-3-9(4-2-8)22(26)27/h1-4,7,10,12-13,16,23-24H,5-6H2,(H,18,19,25)(H2,28,29,30)/t10-,12-,13-,16?/m1/s1
InChIKeyCONQITGSSMDHBC-AARXTDBFSA-N
MW515.40 g/mol
LogP0.05
Rot. Bonds8

About [(2R,3S,4R)-3,4-dihydroxy-5-[8-[(4-nitrophenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,4R)-3,4-dihydroxy-5-[8-[(4-nitrophenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 135976304) has the molecular formula C17H18N5O10PS and a molecular weight of 515.40 g/mol. Its IUPAC name is [(2R,3S,4R)-3,4-dihydroxy-5-[8-[(4-nitrophenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R)-3,4-dihydroxy-5-[8-[(4-nitrophenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
PubChem CID135976304
Molecular FormulaC17H18N5O10PS
Molecular Weight515.40 g/mol
Exact Mass515.05
IUPAC Name[(2R,3S,4R)-3,4-dihydroxy-5-[8-[(4-nitrophenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
SMILESO=c1[nH]cnc2c1nc(SCc1ccc([N+](=O)[O-])cc1)n2C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H18N5O10PS/c23-12-10(5-31-33(28,29)30)32-16(13(12)24)21-14-11(15(25)19-7-18-14)20-17(21)34-6-8-1-3-9(4-2-8)22(26)27/h1-4,7,10,12-13,16,23-24H,5-6H2,(H,18,19,25)(H2,28,29,30)/t10-,12-,13-,16?/m1/s1
InChIKeyCONQITGSSMDHBC-AARXTDBFSA-N
XLogP0.05
TPSA223.16 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.40
LogP ≤ 50.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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'}

Analyze [(2R,3S,4R)-3,4-dihydroxy-5-[8-[(4-nitrophenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen 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,4R)-3,4-dihydroxy-5-[8-[(4-nitrophenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,4R)-3,4-dihydroxy-5-[8-[(4-nitrophenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate (CID 135976304) is [(2R,3S,4R)-3,4-dihydroxy-5-[8-[(4-nitrophenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R)-3,4-dihydroxy-5-[8-[(4-nitrophenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4R)-3,4-dihydroxy-5-[8-[(4-nitrophenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate is O=c1[nH]cnc2c1nc(SCc1ccc([N+](=O)[O-])cc1)n2C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,4R)-3,4-dihydroxy-5-[8-[(4-nitrophenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is CONQITGSSMDHBC-AARXTDBFSA-N. The full InChI is InChI=1S/C17H18N5O10PS/c23-12-10(5-31-33(28,29)30)32-16(13(12)24)21-14-11(15(25)19-7-18-14)20-17(21)34-6-8-1-3-9(4-2-8)22(26)27/h1-4,7,10,12-13,16,23-24H,5-6H2,(H,18,19,25)(H2,28,29,30)/t10-,12-,13-,16?/m1/s1.
What are the key properties of [(2R,3S,4R)-3,4-dihydroxy-5-[8-[(4-nitrophenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,4R)-3,4-dihydroxy-5-[8-[(4-nitrophenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 515.40 g/mol, XLogP of 0.05, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-3,4-dihydroxy-5-[8-[(4-nitrophenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 135976304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).