(2R,5R)-2-[6-[2,2-bis(4-nitrophenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C24H23N7O8 — CID 88650445

IUPAC(2R,5R)-2-[6-[2,2-bis(4-nitrophenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESO=[N+]([O-])c1ccc(C(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)C(O)C2O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C24H23N7O8/c32-10-18-20(33)21(34)24(39-18)29-12-28-19-22(26-11-27-23(19)29)25-9-17(13-1-5-15(6-2-13)30(35)36)14-3-7-16(8-4-14)31(37)38/h1-8,11-12,17-18,20-21,24,32-34H,9-10H2,(H,25,26,27)/t18-,20?,21?,24-/m1/s1
InChIKeyZBQSZUBXSAVOTN-LBQDIGMFSA-N
MW537.49 g/mol
LogP1.50
Rot. Bonds9

About (2R,5R)-2-[6-[2,2-bis(4-nitrophenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,5R)-2-[6-[2,2-bis(4-nitrophenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 88650445) has the molecular formula C24H23N7O8 and a molecular weight of 537.49 g/mol. Its IUPAC name is (2R,5R)-2-[6-[2,2-bis(4-nitrophenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,5R)-2-[6-[2,2-bis(4-nitrophenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID88650445
Molecular FormulaC24H23N7O8
Molecular Weight537.49 g/mol
Exact Mass537.16
IUPAC Name(2R,5R)-2-[6-[2,2-bis(4-nitrophenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESO=[N+]([O-])c1ccc(C(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)C(O)C2O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C24H23N7O8/c32-10-18-20(33)21(34)24(39-18)29-12-28-19-22(26-11-27-23(19)29)25-9-17(13-1-5-15(6-2-13)30(35)36)14-3-7-16(8-4-14)31(37)38/h1-8,11-12,17-18,20-21,24,32-34H,9-10H2,(H,25,26,27)/t18-,20?,21?,24-/m1/s1
InChIKeyZBQSZUBXSAVOTN-LBQDIGMFSA-N
XLogP1.50
TPSA211.83 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.49
LogP ≤ 51.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2R,5R)-2-[6-[2,2-bis(4-nitrophenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol 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

(2R,3R,4S,5R)-2-[6-[[2-(3,5-dimethoxyphenyl)-2-(4-methylphenyl)ethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 100968488
(2R,3R,4R,5R)-2-(hydroxymethyl)-5-[6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]oxolane-3,4-diol
CID 24867516
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-(6-nitropurin-9-yl)oxolane-3,4-diol
CID 11392325
Se-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl] 4-nitrobenzenecarboselenoate
CID 175676446
3-[[9-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]propanoate
CID 7896979
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
CID 5284425
4-[[9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]butanoate
CID 7072007
(2R,3S,4S,5R)-2-[6-(5,5-diphenylpentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 23846568
N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(1R)-1-(4-nitrophenyl)ethyl]amino]purin-9-yl]oxolan-3-yl]-4-phenylbenzamide
CID 10952106
2-[(2R,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanesulfonamide
CID 58296187
(2S,3S,4S,5S)-2-(6-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 7116197
(2R,4R,5R)-2-(6-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11957679

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-[6-[2,2-bis(4-nitrophenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,5R)-2-[6-[2,2-bis(4-nitrophenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 88650445) is (2R,5R)-2-[6-[2,2-bis(4-nitrophenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,5R)-2-[6-[2,2-bis(4-nitrophenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,5R)-2-[6-[2,2-bis(4-nitrophenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is O=[N+]([O-])c1ccc(C(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)C(O)C2O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (2R,5R)-2-[6-[2,2-bis(4-nitrophenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is ZBQSZUBXSAVOTN-LBQDIGMFSA-N. The full InChI is InChI=1S/C24H23N7O8/c32-10-18-20(33)21(34)24(39-18)29-12-28-19-22(26-11-27-23(19)29)25-9-17(13-1-5-15(6-2-13)30(35)36)14-3-7-16(8-4-14)31(37)38/h1-8,11-12,17-18,20-21,24,32-34H,9-10H2,(H,25,26,27)/t18-,20?,21?,24-/m1/s1.
What are the key properties of (2R,5R)-2-[6-[2,2-bis(4-nitrophenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,5R)-2-[6-[2,2-bis(4-nitrophenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 537.49 g/mol, XLogP of 1.50, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2-[6-[2,2-bis(4-nitrophenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 88650445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).