N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-nitrobenzamide

C22H25N7O6 — CID 10719626

IUPACN-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-nitrobenzamide
SMILESO=C(N[C@@H]1[C@@H](O)[C@H](n2cnc3c(NC4CCCC4)ncnc32)O[C@@H]1CO)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H25N7O6/c30-9-15-16(27-21(32)12-5-7-14(8-6-12)29(33)34)18(31)22(35-15)28-11-25-17-19(23-10-24-20(17)28)26-13-3-1-2-4-13/h5-8,10-11,13,15-16,18,22,30-31H,1-4,9H2,(H,27,32)(H,23,24,26)/t15-,16+,18-,22-/m1/s1
InChIKeyHVDPKVMGEBDGBC-UNMKOGDSSA-N
MW483.49 g/mol
LogP1.14
Rot. Bonds7

About N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-nitrobenzamide

N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-nitrobenzamide (PubChem CID 10719626) has the molecular formula C22H25N7O6 and a molecular weight of 483.49 g/mol. Its IUPAC name is N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-nitrobenzamide
PubChem CID10719626
Molecular FormulaC22H25N7O6
Molecular Weight483.49 g/mol
Exact Mass483.19
IUPAC NameN-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-nitrobenzamide
SMILESO=C(N[C@@H]1[C@@H](O)[C@H](n2cnc3c(NC4CCCC4)ncnc32)O[C@@H]1CO)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H25N7O6/c30-9-15-16(27-21(32)12-5-7-14(8-6-12)29(33)34)18(31)22(35-15)28-11-25-17-19(23-10-24-20(17)28)26-13-3-1-2-4-13/h5-8,10-11,13,15-16,18,22,30-31H,1-4,9H2,(H,27,32)(H,23,24,26)/t15-,16+,18-,22-/m1/s1
InChIKeyHVDPKVMGEBDGBC-UNMKOGDSSA-N
XLogP1.14
TPSA177.56 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.49
LogP ≤ 51.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-nitrobenzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-nitrobenzamide?
The IUPAC name of N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-nitrobenzamide (CID 10719626) is N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-nitrobenzamide?
The canonical SMILES for N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-nitrobenzamide is O=C(N[C@@H]1[C@@H](O)[C@H](n2cnc3c(NC4CCCC4)ncnc32)O[C@@H]1CO)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-nitrobenzamide?
The InChIKey is HVDPKVMGEBDGBC-UNMKOGDSSA-N. The full InChI is InChI=1S/C22H25N7O6/c30-9-15-16(27-21(32)12-5-7-14(8-6-12)29(33)34)18(31)22(35-15)28-11-25-17-19(23-10-24-20(17)28)26-13-3-1-2-4-13/h5-8,10-11,13,15-16,18,22,30-31H,1-4,9H2,(H,27,32)(H,23,24,26)/t15-,16+,18-,22-/m1/s1.
What are the key properties of N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-nitrobenzamide?
N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-nitrobenzamide has a molecular weight of 483.49 g/mol, XLogP of 1.14, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-nitrobenzamide is sourced from PubChem (CID 10719626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).