2-(4-nitrophenyl)ethyl N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]carbamate

C20H22N6O8 — CID 15333736

IUPAC2-(4-nitrophenyl)ethyl N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]carbamate
SMILESCO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NC(=O)OCCc3ccc([N+](=O)[O-])cc3)ncnc21
InChIInChI=1S/C20H22N6O8/c1-32-16-15(28)13(8-27)34-19(16)25-10-23-14-17(21-9-22-18(14)25)24-20(29)33-7-6-11-2-4-12(5-3-11)26(30)31/h2-5,9-10,13,15-16,19,27-28H,6-8H2,1H3,(H,21,22,24,29)/t13-,15-,16-,19-/m1/s1
InChIKeyVONXIKOZOSAOCK-NVQRDWNXSA-N
MW474.43 g/mol
LogP0.79
Rot. Bonds8

About 2-(4-nitrophenyl)ethyl N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]carbamate

2-(4-nitrophenyl)ethyl N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]carbamate (PubChem CID 15333736) has the molecular formula C20H22N6O8 and a molecular weight of 474.43 g/mol. Its IUPAC name is 2-(4-nitrophenyl)ethyl N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]carbamate.

Molecular Properties

Compound Name2-(4-nitrophenyl)ethyl N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]carbamate
PubChem CID15333736
Molecular FormulaC20H22N6O8
Molecular Weight474.43 g/mol
Exact Mass474.15
IUPAC Name2-(4-nitrophenyl)ethyl N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]carbamate
SMILESCO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NC(=O)OCCc3ccc([N+](=O)[O-])cc3)ncnc21
InChIInChI=1S/C20H22N6O8/c1-32-16-15(28)13(8-27)34-19(16)25-10-23-14-17(21-9-22-18(14)25)24-20(29)33-7-6-11-2-4-12(5-3-11)26(30)31/h2-5,9-10,13,15-16,19,27-28H,6-8H2,1H3,(H,21,22,24,29)/t13-,15-,16-,19-/m1/s1
InChIKeyVONXIKOZOSAOCK-NVQRDWNXSA-N
XLogP0.79
TPSA183.99 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.43
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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

2-(4-nitrophenyl)ethyl N-[9-[(2R,3S,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]purin-6-yl]carbamate
CID 14805368
N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]acetamide
CID 177270494
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
2-(4-nitrophenyl)ethyl N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[1-[2-(4-nitrophenyl)ethoxy]ethoxy]oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]carbamate
CID 139663579
N-[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 67084775
N-[9-[(4S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 171699416
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
bis((2R,3R,4R,5R)-5-[6-(cyclohexylamino)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol);trihydrate
CID 71351377
(2R,5R)-2-[6-[2,2-bis(4-nitrophenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 88650445
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
(2R,3R,4R,5R)-5-[6-(4-chloroanilino)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol
CID 15051918
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

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)ethyl N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]carbamate?
The IUPAC name of 2-(4-nitrophenyl)ethyl N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]carbamate (CID 15333736) is 2-(4-nitrophenyl)ethyl N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]carbamate.
What is the SMILES notation for 2-(4-nitrophenyl)ethyl N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]carbamate?
The canonical SMILES for 2-(4-nitrophenyl)ethyl N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]carbamate is CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NC(=O)OCCc3ccc([N+](=O)[O-])cc3)ncnc21.
What is the InChIKey of 2-(4-nitrophenyl)ethyl N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]carbamate?
The InChIKey is VONXIKOZOSAOCK-NVQRDWNXSA-N. The full InChI is InChI=1S/C20H22N6O8/c1-32-16-15(28)13(8-27)34-19(16)25-10-23-14-17(21-9-22-18(14)25)24-20(29)33-7-6-11-2-4-12(5-3-11)26(30)31/h2-5,9-10,13,15-16,19,27-28H,6-8H2,1H3,(H,21,22,24,29)/t13-,15-,16-,19-/m1/s1.
What are the key properties of 2-(4-nitrophenyl)ethyl N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]carbamate?
2-(4-nitrophenyl)ethyl N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]carbamate has a molecular weight of 474.43 g/mol, XLogP of 0.79, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)ethyl N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]carbamate is sourced from PubChem (CID 15333736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).