2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[(2-nitrophenyl)methylsulfanyl]purin-6-one

C17H18N6O7S — CID 21117123

IUPAC2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[(2-nitrophenyl)methylsulfanyl]purin-6-one
SMILESNc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1SCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H18N6O7S/c18-17-20-14-11(19-7-21(14)16-13(26)12(25)10(5-24)30-16)15(27)22(17)31-6-8-3-1-2-4-9(8)23(28)29/h1-4,7,10,12-13,16,24-26H,5-6H2,(H2,18,20)/t10-,12-,13-,16-/m1/s1
InChIKeyURJSEQDFTMBNCG-XNIJJKJLSA-N
MW450.43 g/mol
LogP-0.61
Rot. Bonds6

About 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[(2-nitrophenyl)methylsulfanyl]purin-6-one

2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[(2-nitrophenyl)methylsulfanyl]purin-6-one (PubChem CID 21117123) has the molecular formula C17H18N6O7S and a molecular weight of 450.43 g/mol. Its IUPAC name is 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[(2-nitrophenyl)methylsulfanyl]purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[(2-nitrophenyl)methylsulfanyl]purin-6-one
PubChem CID21117123
Molecular FormulaC17H18N6O7S
Molecular Weight450.43 g/mol
Exact Mass450.10
IUPAC Name2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[(2-nitrophenyl)methylsulfanyl]purin-6-one
SMILESNc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1SCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H18N6O7S/c18-17-20-14-11(19-7-21(14)16-13(26)12(25)10(5-24)30-16)15(27)22(17)31-6-8-3-1-2-4-9(8)23(28)29/h1-4,7,10,12-13,16,24-26H,5-6H2,(H2,18,20)/t10-,12-,13-,16-/m1/s1
InChIKeyURJSEQDFTMBNCG-XNIJJKJLSA-N
XLogP-0.61
TPSA191.79 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.43
LogP ≤ 5-0.61
H-Bond Donors ≤ 54
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[(2-nitrophenyl)methylsulfanyl]purin-6-one?
The IUPAC name of 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[(2-nitrophenyl)methylsulfanyl]purin-6-one (CID 21117123) is 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[(2-nitrophenyl)methylsulfanyl]purin-6-one.
What is the SMILES notation for 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[(2-nitrophenyl)methylsulfanyl]purin-6-one?
The canonical SMILES for 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[(2-nitrophenyl)methylsulfanyl]purin-6-one is Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1SCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[(2-nitrophenyl)methylsulfanyl]purin-6-one?
The InChIKey is URJSEQDFTMBNCG-XNIJJKJLSA-N. The full InChI is InChI=1S/C17H18N6O7S/c18-17-20-14-11(19-7-21(14)16-13(26)12(25)10(5-24)30-16)15(27)22(17)31-6-8-3-1-2-4-9(8)23(28)29/h1-4,7,10,12-13,16,24-26H,5-6H2,(H2,18,20)/t10-,12-,13-,16-/m1/s1.
What are the key properties of 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[(2-nitrophenyl)methylsulfanyl]purin-6-one?
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[(2-nitrophenyl)methylsulfanyl]purin-6-one has a molecular weight of 450.43 g/mol, XLogP of -0.61, 6 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[(2-nitrophenyl)methylsulfanyl]purin-6-one is sourced from PubChem (CID 21117123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).