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

C28H26ClN7O11 — CID 15289345

IUPAC2-(2-chloro-6-nitrophenyl)ethyl [(2R,3S,5R)-3-hydroxy-5-[6-[2-(4-nitrophenyl)ethoxycarbonylamino]purin-9-yl]oxolan-2-yl]methyl carbonate
SMILESO=C(Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COC(=O)OCCc2c(Cl)cccc2[N+](=O)[O-])O1)OCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H26ClN7O11/c29-19-2-1-3-20(36(42)43)18(19)9-11-45-28(39)46-13-22-21(37)12-23(47-22)34-15-32-24-25(30-14-31-26(24)34)33-27(38)44-10-8-16-4-6-17(7-5-16)35(40)41/h1-7,14-15,21-23,37H,8-13H2,(H,30,31,33,38)/t21-,22+,23+/m0/s1
InChIKeyRRJAKEKWNFMEFW-YTFSRNRJSA-N
MW672.01 g/mol
LogP4.13
Rot. Bonds12

About 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

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 (PubChem CID 15289345) has the molecular formula C28H26ClN7O11 and a molecular weight of 672.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(2-chloro-6-nitrophenyl)ethyl [(2R,3S,5R)-3-hydroxy-5-[6-[2-(4-nitrophenyl)ethoxycarbonylamino]purin-9-yl]oxolan-2-yl]methyl carbonate
PubChem CID15289345
Molecular FormulaC28H26ClN7O11
Molecular Weight672.01 g/mol
Exact Mass671.14
IUPAC Name2-(2-chloro-6-nitrophenyl)ethyl [(2R,3S,5R)-3-hydroxy-5-[6-[2-(4-nitrophenyl)ethoxycarbonylamino]purin-9-yl]oxolan-2-yl]methyl carbonate
SMILESO=C(Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COC(=O)OCCc2c(Cl)cccc2[N+](=O)[O-])O1)OCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H26ClN7O11/c29-19-2-1-3-20(36(42)43)18(19)9-11-45-28(39)46-13-22-21(37)12-23(47-22)34-15-32-24-25(30-14-31-26(24)34)33-27(38)44-10-8-16-4-6-17(7-5-16)35(40)41/h1-7,14-15,21-23,37H,8-13H2,(H,30,31,33,38)/t21-,22+,23+/m0/s1
InChIKeyRRJAKEKWNFMEFW-YTFSRNRJSA-N
XLogP4.13
TPSA233.20 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.01
LogP ≤ 54.13
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 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 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-(4-nitrophenyl)ethyl N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]carbamate
CID 15333736
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl 4-nitrobenzoate
CID 54493531
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
[(2R,3R,5S)-5-(hydroxymethyl)-2-[6-[2-(2-nitrophenyl)ethoxycarbonylamino]purin-9-yl]oxolan-3-yl] 2-(2-nitrophenyl)ethyl carbonate
CID 54281147
6-[(2R,3S,4R,5R)-4-hydroxy-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-[6-[2-(4-nitrophenyl)ethoxycarbonylamino]purin-9-yl]oxolan-3-yl]oxyhexanoic acid
CID 23257066
phenyl N-[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamate
CID 90685689
[(2R,3R,5S)-5-[2-acetamido-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-3-acetyloxyoxolan-2-yl]methyl acetate
CID 100911038
[5-[6-(ethenoxycarbonylamino)purin-9-yl]-2-(ethenoxycarbonyloxymethyl)oxolan-3-yl] ethenyl carbonate
CID 58827434
N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]-2-methylpropanamide
CID 131885644
[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]urea
CID 121217181
9H-fluoren-9-ylmethyl N-[9-[(2R,5R)-5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]purin-6-yl]carbamate
CID 87103623

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COC(=O)OCCc2c(Cl)cccc2[N+](=O)[O-])O1)OCCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 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?
The InChIKey is RRJAKEKWNFMEFW-YTFSRNRJSA-N. The full InChI is InChI=1S/C28H26ClN7O11/c29-19-2-1-3-20(36(42)43)18(19)9-11-45-28(39)46-13-22-21(37)12-23(47-22)34-15-32-24-25(30-14-31-26(24)34)33-27(38)44-10-8-16-4-6-17(7-5-16)35(40)41/h1-7,14-15,21-23,37H,8-13H2,(H,30,31,33,38)/t21-,22+,23+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 672.01 g/mol, XLogP of 4.13, 12 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 15289345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).