(2R,3R,4S,5R)-2-[6-amino-1-[(4-nitrophenyl)methoxy]purin-1-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C17H19N6O7+ — CID 10768253

IUPAC(2R,3R,4S,5R)-2-[6-amino-1-[(4-nitrophenyl)methoxy]purin-1-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2nc[n+]1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H18N6O7/c18-15-12-16(21(7-19-12)17-14(26)13(25)11(5-24)30-17)20-8-22(15)29-6-9-1-3-10(4-2-9)23(27)28/h1-4,7-8,11,13-14,17-18,24-26H,5-6H2/p+1/t11-,13-,14-,17-/m1/s1
InChIKeyJZQHFLNSTWTDHO-LSCFUAHRSA-O
MW419.37 g/mol
LogP-1.55
Rot. Bonds6

About (2R,3R,4S,5R)-2-[6-amino-1-[(4-nitrophenyl)methoxy]purin-1-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-amino-1-[(4-nitrophenyl)methoxy]purin-1-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 10768253) has the molecular formula C17H19N6O7+ and a molecular weight of 419.37 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-amino-1-[(4-nitrophenyl)methoxy]purin-1-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-amino-1-[(4-nitrophenyl)methoxy]purin-1-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID10768253
Molecular FormulaC17H19N6O7+
Molecular Weight419.37 g/mol
Exact Mass419.13
IUPAC Name(2R,3R,4S,5R)-2-[6-amino-1-[(4-nitrophenyl)methoxy]purin-1-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2nc[n+]1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H18N6O7/c18-15-12-16(21(7-19-12)17-14(26)13(25)11(5-24)30-17)20-8-22(15)29-6-9-1-3-10(4-2-9)23(27)28/h1-4,7-8,11,13-14,17-18,24-26H,5-6H2/p+1/t11-,13-,14-,17-/m1/s1
InChIKeyJZQHFLNSTWTDHO-LSCFUAHRSA-O
XLogP-1.55
TPSA182.90 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.37
LogP ≤ 5-1.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4S,5R)-2-[6-amino-1-[(3-nitrophenyl)methoxy]purin-1-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 5274393
(2R,3R,4S,5R)-2-[2-amino-6-[2-(4-nitrophenyl)ethyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 102337555
(2R,3R,4S,5R)-2-[6-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]purin-1-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol perchlorate
CID 10579607
(2R,3R,4R,5R)-2-(hydroxymethyl)-5-[6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]oxolane-3,4-diol
CID 24867516
(2R,3R,4S,5S)-2-[2-amino-6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 6560355
(2R,5R)-2-[6-[2,2-bis(4-nitrophenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 88650445
Se-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl] 4-nitrobenzenecarboselenoate
CID 175676446
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-(6-nitropurin-9-yl)oxolane-3,4-diol
CID 11392325
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)-1-[(2-methylphenyl)methoxy]purin-1-ium-9-yl]oxolane-3,4-diol perchlorate
CID 10625245
2-cyanoethyl N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethyl]purin-2-yl]carbamate
CID 102337556
(4-nitrophenyl)methyl 4-[3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
CID 25096084
acetic acid;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;nitric acid
CID 69287765

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-amino-1-[(4-nitrophenyl)methoxy]purin-1-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-amino-1-[(4-nitrophenyl)methoxy]purin-1-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 10768253) is (2R,3R,4S,5R)-2-[6-amino-1-[(4-nitrophenyl)methoxy]purin-1-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-amino-1-[(4-nitrophenyl)methoxy]purin-1-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-amino-1-[(4-nitrophenyl)methoxy]purin-1-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2nc[n+]1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-amino-1-[(4-nitrophenyl)methoxy]purin-1-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is JZQHFLNSTWTDHO-LSCFUAHRSA-O. The full InChI is InChI=1S/C17H18N6O7/c18-15-12-16(21(7-19-12)17-14(26)13(25)11(5-24)30-17)20-8-22(15)29-6-9-1-3-10(4-2-9)23(27)28/h1-4,7-8,11,13-14,17-18,24-26H,5-6H2/p+1/t11-,13-,14-,17-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-amino-1-[(4-nitrophenyl)methoxy]purin-1-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-amino-1-[(4-nitrophenyl)methoxy]purin-1-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 419.37 g/mol, XLogP of -1.55, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-amino-1-[(4-nitrophenyl)methoxy]purin-1-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 10768253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).