[(2R,3R,5S)-5-(hydroxymethyl)-2-[6-[2-(2-nitrophenyl)ethoxycarbonylamino]purin-9-yl]oxolan-3-yl] 2-(2-nitrophenyl)ethyl carbonate

C28H27N7O11 — CID 54281147

IUPAC[(2R,3R,5S)-5-(hydroxymethyl)-2-[6-[2-(2-nitrophenyl)ethoxycarbonylamino]purin-9-yl]oxolan-3-yl] 2-(2-nitrophenyl)ethyl carbonate
SMILESO=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C[C@H]1OC(=O)OCCc1ccccc1[N+](=O)[O-])OCCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C28H27N7O11/c36-14-19-13-22(46-28(38)44-12-10-18-6-2-4-8-21(18)35(41)42)26(45-19)33-16-31-23-24(29-15-30-25(23)33)32-27(37)43-11-9-17-5-1-3-7-20(17)34(39)40/h1-8,15-16,19,22,26,36H,9-14H2,(H,29,30,32,37)/t19-,22+,26+/m0/s1
InChIKeyRQWLGXANXPYTKK-IATMXGELSA-N
MW637.56 g/mol
LogP3.48
Rot. Bonds12

About [(2R,3R,5S)-5-(hydroxymethyl)-2-[6-[2-(2-nitrophenyl)ethoxycarbonylamino]purin-9-yl]oxolan-3-yl] 2-(2-nitrophenyl)ethyl carbonate

[(2R,3R,5S)-5-(hydroxymethyl)-2-[6-[2-(2-nitrophenyl)ethoxycarbonylamino]purin-9-yl]oxolan-3-yl] 2-(2-nitrophenyl)ethyl carbonate (PubChem CID 54281147) has the molecular formula C28H27N7O11 and a molecular weight of 637.56 g/mol. Its IUPAC name is [(2R,3R,5S)-5-(hydroxymethyl)-2-[6-[2-(2-nitrophenyl)ethoxycarbonylamino]purin-9-yl]oxolan-3-yl] 2-(2-nitrophenyl)ethyl carbonate.

Molecular Properties

Compound Name[(2R,3R,5S)-5-(hydroxymethyl)-2-[6-[2-(2-nitrophenyl)ethoxycarbonylamino]purin-9-yl]oxolan-3-yl] 2-(2-nitrophenyl)ethyl carbonate
PubChem CID54281147
Molecular FormulaC28H27N7O11
Molecular Weight637.56 g/mol
Exact Mass637.18
IUPAC Name[(2R,3R,5S)-5-(hydroxymethyl)-2-[6-[2-(2-nitrophenyl)ethoxycarbonylamino]purin-9-yl]oxolan-3-yl] 2-(2-nitrophenyl)ethyl carbonate
SMILESO=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C[C@H]1OC(=O)OCCc1ccccc1[N+](=O)[O-])OCCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C28H27N7O11/c36-14-19-13-22(46-28(38)44-12-10-18-6-2-4-8-21(18)35(41)42)26(45-19)33-16-31-23-24(29-15-30-25(23)33)32-27(37)43-11-9-17-5-1-3-7-20(17)34(39)40/h1-8,15-16,19,22,26,36H,9-14H2,(H,29,30,32,37)/t19-,22+,26+/m0/s1
InChIKeyRQWLGXANXPYTKK-IATMXGELSA-N
XLogP3.48
TPSA233.20 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.56
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(2R,3R,5S)-5-(hydroxymethyl)-2-[6-[2-(2-nitrophenyl)ethoxycarbonylamino]purin-9-yl]oxolan-3-yl] 2-(2-nitrophenyl)ethyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-nitrophenyl)ethyl N-[9-[(2R,3S,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]purin-6-yl]carbamate
CID 14805368
[2-methyl-4-(2-nitrophenyl)butan-2-yl] N-[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]carbamate
CID 166465033
2-(2-chloro-6-nitrophenyl)ethyl [(2R,3S,5R)-3-hydroxy-5-[6-[2-(4-nitrophenyl)ethoxycarbonylamino]purin-9-yl]oxolan-2-yl]methyl carbonate
CID 15289345
N-[9-[3-methoxy-5-(methoxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 90911609
9H-fluoren-9-ylmethyl 6-[(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-[6-[2-(4-nitrophenyl)ethoxycarbonylamino]purin-9-yl]oxolan-3-yl]oxyhexanoate
CID 23257050
[(2S,5R)-5-(6-benzamidopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-methylphosphinate
CID 140680411
N-[9-(3-methoxy-5-propyloxolan-2-yl)purin-6-yl]-2-phenoxyacetamide
CID 91438087
[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 15576398
benzyl N-[9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate
CID 57327207
(2R,5S)-2-[6-(9H-fluoren-9-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol
CID 70913001
9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-N-[(2-nitrophenyl)methyl]purin-6-amine
CID 58520484
[(2R,3R,4R,5R)-2-[6-(carbamoylamino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] carbamate
CID 154418775

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5S)-5-(hydroxymethyl)-2-[6-[2-(2-nitrophenyl)ethoxycarbonylamino]purin-9-yl]oxolan-3-yl] 2-(2-nitrophenyl)ethyl carbonate?
The IUPAC name of [(2R,3R,5S)-5-(hydroxymethyl)-2-[6-[2-(2-nitrophenyl)ethoxycarbonylamino]purin-9-yl]oxolan-3-yl] 2-(2-nitrophenyl)ethyl carbonate (CID 54281147) is [(2R,3R,5S)-5-(hydroxymethyl)-2-[6-[2-(2-nitrophenyl)ethoxycarbonylamino]purin-9-yl]oxolan-3-yl] 2-(2-nitrophenyl)ethyl carbonate.
What is the SMILES notation for [(2R,3R,5S)-5-(hydroxymethyl)-2-[6-[2-(2-nitrophenyl)ethoxycarbonylamino]purin-9-yl]oxolan-3-yl] 2-(2-nitrophenyl)ethyl carbonate?
The canonical SMILES for [(2R,3R,5S)-5-(hydroxymethyl)-2-[6-[2-(2-nitrophenyl)ethoxycarbonylamino]purin-9-yl]oxolan-3-yl] 2-(2-nitrophenyl)ethyl carbonate is O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C[C@H]1OC(=O)OCCc1ccccc1[N+](=O)[O-])OCCc1ccccc1[N+](=O)[O-].
What is the InChIKey of [(2R,3R,5S)-5-(hydroxymethyl)-2-[6-[2-(2-nitrophenyl)ethoxycarbonylamino]purin-9-yl]oxolan-3-yl] 2-(2-nitrophenyl)ethyl carbonate?
The InChIKey is RQWLGXANXPYTKK-IATMXGELSA-N. The full InChI is InChI=1S/C28H27N7O11/c36-14-19-13-22(46-28(38)44-12-10-18-6-2-4-8-21(18)35(41)42)26(45-19)33-16-31-23-24(29-15-30-25(23)33)32-27(37)43-11-9-17-5-1-3-7-20(17)34(39)40/h1-8,15-16,19,22,26,36H,9-14H2,(H,29,30,32,37)/t19-,22+,26+/m0/s1.
What are the key properties of [(2R,3R,5S)-5-(hydroxymethyl)-2-[6-[2-(2-nitrophenyl)ethoxycarbonylamino]purin-9-yl]oxolan-3-yl] 2-(2-nitrophenyl)ethyl carbonate?
[(2R,3R,5S)-5-(hydroxymethyl)-2-[6-[2-(2-nitrophenyl)ethoxycarbonylamino]purin-9-yl]oxolan-3-yl] 2-(2-nitrophenyl)ethyl carbonate has a molecular weight of 637.56 g/mol, XLogP of 3.48, 12 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5S)-5-(hydroxymethyl)-2-[6-[2-(2-nitrophenyl)ethoxycarbonylamino]purin-9-yl]oxolan-3-yl] 2-(2-nitrophenyl)ethyl carbonate is sourced from PubChem (CID 54281147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).