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

C19H19IN6O7 — CID 14805368

IUPAC2-(4-nitrophenyl)ethyl N-[9-[(2R,3S,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]purin-6-yl]carbamate
SMILESO=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](I)[C@H]1O)OCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H19IN6O7/c20-13-12(7-27)33-18(15(13)28)25-9-23-14-16(21-8-22-17(14)25)24-19(29)32-6-5-10-1-3-11(4-2-10)26(30)31/h1-4,8-9,12-13,15,18,27-28H,5-7H2,(H,21,22,24,29)/t12-,13+,15-,18-/m1/s1
InChIKeySLWSDHDMUKXDFF-ZFHGCVPZSA-N
MW570.30 g/mol
LogP1.58
Rot. Bonds7

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

2-(4-nitrophenyl)ethyl N-[9-[(2R,3S,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]purin-6-yl]carbamate (PubChem CID 14805368) has the molecular formula C19H19IN6O7 and a molecular weight of 570.30 g/mol. Its IUPAC name is 2-(4-nitrophenyl)ethyl N-[9-[(2R,3S,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]purin-6-yl]carbamate.

Molecular Properties

Compound Name2-(4-nitrophenyl)ethyl N-[9-[(2R,3S,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]purin-6-yl]carbamate
PubChem CID14805368
Molecular FormulaC19H19IN6O7
Molecular Weight570.30 g/mol
Exact Mass570.04
IUPAC Name2-(4-nitrophenyl)ethyl N-[9-[(2R,3S,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]purin-6-yl]carbamate
SMILESO=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](I)[C@H]1O)OCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H19IN6O7/c20-13-12(7-27)33-18(15(13)28)25-9-23-14-16(21-8-22-17(14)25)24-19(29)32-6-5-10-1-3-11(4-2-10)26(30)31/h1-4,8-9,12-13,15,18,27-28H,5-7H2,(H,21,22,24,29)/t12-,13+,15-,18-/m1/s1
InChIKeySLWSDHDMUKXDFF-ZFHGCVPZSA-N
XLogP1.58
TPSA174.76 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.30
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'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,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]carbamate
CID 15333736
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
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
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
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
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
(2R,5R)-2-[6-[2,2-bis(4-nitrophenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 88650445
(2R,3R,4R,5R)-2-(hydroxymethyl)-5-[6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]oxolane-3,4-diol
CID 24867516
(2R,3R,4S,5R)-2-[2-amino-6-[2-(4-nitrophenyl)ethyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 102337555
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]benzamide
CID 175677260
[(2R,3R,5S)-5-(hydroxymethyl)-2-[6-[2-(2-nitrophenyl)ethoxycarbonylamino]purin-9-yl]oxolan-3-yl] 2-(2-nitrophenyl)ethyl carbonate
CID 54281147
Se-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl] 4-nitrobenzenecarboselenoate
CID 175676446

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)ethyl N-[9-[(2R,3S,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]purin-6-yl]carbamate?
The IUPAC name of 2-(4-nitrophenyl)ethyl N-[9-[(2R,3S,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]purin-6-yl]carbamate (CID 14805368) is 2-(4-nitrophenyl)ethyl N-[9-[(2R,3S,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]purin-6-yl]carbamate.
What is the SMILES notation for 2-(4-nitrophenyl)ethyl N-[9-[(2R,3S,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]purin-6-yl]carbamate?
The canonical SMILES for 2-(4-nitrophenyl)ethyl N-[9-[(2R,3S,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]purin-6-yl]carbamate is O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](I)[C@H]1O)OCCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-nitrophenyl)ethyl N-[9-[(2R,3S,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]purin-6-yl]carbamate?
The InChIKey is SLWSDHDMUKXDFF-ZFHGCVPZSA-N. The full InChI is InChI=1S/C19H19IN6O7/c20-13-12(7-27)33-18(15(13)28)25-9-23-14-16(21-8-22-17(14)25)24-19(29)32-6-5-10-1-3-11(4-2-10)26(30)31/h1-4,8-9,12-13,15,18,27-28H,5-7H2,(H,21,22,24,29)/t12-,13+,15-,18-/m1/s1.
What are the key properties of 2-(4-nitrophenyl)ethyl N-[9-[(2R,3S,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]purin-6-yl]carbamate?
2-(4-nitrophenyl)ethyl N-[9-[(2R,3S,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]purin-6-yl]carbamate has a molecular weight of 570.30 g/mol, XLogP of 1.58, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)ethyl N-[9-[(2R,3S,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]purin-6-yl]carbamate is sourced from PubChem (CID 14805368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).