(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[(1S)-1-(4-nitrophenyl)ethoxy]methyl]oxolane-3,4-diol

C18H20N6O6 — CID 70869447

IUPAC(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[(1S)-1-(4-nitrophenyl)ethoxy]methyl]oxolane-3,4-diol
SMILESC[C@H](OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H20N6O6/c1-9(10-2-4-11(5-3-10)24(27)28)29-6-12-14(25)15(26)18(30-12)23-8-22-13-16(19)20-7-21-17(13)23/h2-5,7-9,12,14-15,18,25-26H,6H2,1H3,(H2,19,20,21)/t9-,12+,14+,15+,18+/m0/s1
InChIKeyBLDNAJOBGNJRTN-YBGGAFRISA-N
MW416.39 g/mol
LogP0.71
Rot. Bonds6

About (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[(1S)-1-(4-nitrophenyl)ethoxy]methyl]oxolane-3,4-diol

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[(1S)-1-(4-nitrophenyl)ethoxy]methyl]oxolane-3,4-diol (PubChem CID 70869447) has the molecular formula C18H20N6O6 and a molecular weight of 416.39 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[(1S)-1-(4-nitrophenyl)ethoxy]methyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[(1S)-1-(4-nitrophenyl)ethoxy]methyl]oxolane-3,4-diol
PubChem CID70869447
Molecular FormulaC18H20N6O6
Molecular Weight416.39 g/mol
Exact Mass416.14
IUPAC Name(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[(1S)-1-(4-nitrophenyl)ethoxy]methyl]oxolane-3,4-diol
SMILESC[C@H](OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H20N6O6/c1-9(10-2-4-11(5-3-10)24(27)28)29-6-12-14(25)15(26)18(30-12)23-8-22-13-16(19)20-7-21-17(13)23/h2-5,7-9,12,14-15,18,25-26H,6H2,1H3,(H2,19,20,21)/t9-,12+,14+,15+,18+/m0/s1
InChIKeyBLDNAJOBGNJRTN-YBGGAFRISA-N
XLogP0.71
TPSA171.68 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.39
LogP ≤ 50.71
H-Bond Donors ≤ 53
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'}

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Related Compounds

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[(1R)-1-(4-methoxyphenyl)ethoxy]methyl]oxolane-3,4-diol
CID 70869261
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[1-(3,4-dimethoxyphenyl)ethoxymethyl]oxolane-3,4-diol
CID 70869416
[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl nitrate
CID 46874349
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-methylpropanoate
CID 11667211
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R,4S)-3,4-dihydroxy-5-(4-nitrophenoxy)oxolan-2-yl]methyl hydrogen phosphate
CID 170901926
(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-[tri(propan-2-yl)silyloxymethyl]oxolane-3,4-diol
CID 67165594
[(1S)-1-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid
CID 118472759
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(dimethylaminooxymethyl)oxolane-3,4-diol
CID 87919361
bis[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate
CID 23421155
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium;hydrate
CID 175017666
[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl formate
CID 57250654
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl formate
CID 10902503

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[(1S)-1-(4-nitrophenyl)ethoxy]methyl]oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[(1S)-1-(4-nitrophenyl)ethoxy]methyl]oxolane-3,4-diol (CID 70869447) is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[(1S)-1-(4-nitrophenyl)ethoxy]methyl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[(1S)-1-(4-nitrophenyl)ethoxy]methyl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[(1S)-1-(4-nitrophenyl)ethoxy]methyl]oxolane-3,4-diol is C[C@H](OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[(1S)-1-(4-nitrophenyl)ethoxy]methyl]oxolane-3,4-diol?
The InChIKey is BLDNAJOBGNJRTN-YBGGAFRISA-N. The full InChI is InChI=1S/C18H20N6O6/c1-9(10-2-4-11(5-3-10)24(27)28)29-6-12-14(25)15(26)18(30-12)23-8-22-13-16(19)20-7-21-17(13)23/h2-5,7-9,12,14-15,18,25-26H,6H2,1H3,(H2,19,20,21)/t9-,12+,14+,15+,18+/m0/s1.
What are the key properties of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[(1S)-1-(4-nitrophenyl)ethoxy]methyl]oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[(1S)-1-(4-nitrophenyl)ethoxy]methyl]oxolane-3,4-diol has a molecular weight of 416.39 g/mol, XLogP of 0.71, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[(1S)-1-(4-nitrophenyl)ethoxy]methyl]oxolane-3,4-diol is sourced from PubChem (CID 70869447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).