N-[9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(3-methylphenoxy)acetamide

C19H21N5O7 — CID 137161132

IUPACN-[9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(3-methylphenoxy)acetamide
SMILESCc1cccc(OCC(=O)Nc2nc3c(ncn3[C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c(=O)[nH]2)c1
InChIInChI=1S/C19H21N5O7/c1-9-3-2-4-10(5-9)30-7-12(26)21-19-22-16-13(17(29)23-19)20-8-24(16)18-15(28)14(27)11(6-25)31-18/h2-5,8,11,14-15,18,25,27-28H,6-7H2,1H3,(H2,21,22,23,26,29)/t11-,14+,15+,18-/m1/s1
InChIKeyLUIIRNXKBAXCIH-WHTWZSQMSA-N
MW431.41 g/mol
LogP-0.94
Rot. Bonds6

About N-[9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(3-methylphenoxy)acetamide

N-[9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(3-methylphenoxy)acetamide (PubChem CID 137161132) has the molecular formula C19H21N5O7 and a molecular weight of 431.41 g/mol. Its IUPAC name is N-[9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(3-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(3-methylphenoxy)acetamide
PubChem CID137161132
Molecular FormulaC19H21N5O7
Molecular Weight431.41 g/mol
Exact Mass431.14
IUPAC NameN-[9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(3-methylphenoxy)acetamide
SMILESCc1cccc(OCC(=O)Nc2nc3c(ncn3[C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c(=O)[nH]2)c1
InChIInChI=1S/C19H21N5O7/c1-9-3-2-4-10(5-9)30-7-12(26)21-19-22-16-13(17(29)23-19)20-8-24(16)18-15(28)14(27)11(6-25)31-18/h2-5,8,11,14-15,18,25,27-28H,6-7H2,1H3,(H2,21,22,23,26,29)/t11-,14+,15+,18-/m1/s1
InChIKeyLUIIRNXKBAXCIH-WHTWZSQMSA-N
XLogP-0.94
TPSA171.82 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 5-0.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze N-[9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(3-methylphenoxy)acetamide 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

N-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(3-methylphenoxy)acetamide
CID 135422863
N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide
CID 175676581
N-[9-[(2R,3R,4S,5R)-4-(azidomethyl)-3-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide
CID 135407898
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(ethylamino)-1H-purin-6-one
CID 155898515
9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(fluoroamino)-1H-purin-6-one
CID 156630904
3-cyclohexyl-N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]propanamide
CID 169275383
2-(diethoxyphosphorylamino)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135507212
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(propylamino)-1H-purin-6-one
CID 135501950
(2R)-N-[9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 135769266
N-[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]adamantane-1-carboxamide
CID 135912817
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(hydroxymethyl)-1H-purin-6-one
CID 135599155
6-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-6-oxohexanoic acid
CID 135922976

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(3-methylphenoxy)acetamide?
The IUPAC name of N-[9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(3-methylphenoxy)acetamide (CID 137161132) is N-[9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(3-methylphenoxy)acetamide.
What is the SMILES notation for N-[9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(3-methylphenoxy)acetamide?
The canonical SMILES for N-[9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(3-methylphenoxy)acetamide is Cc1cccc(OCC(=O)Nc2nc3c(ncn3[C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c(=O)[nH]2)c1.
What is the InChIKey of N-[9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(3-methylphenoxy)acetamide?
The InChIKey is LUIIRNXKBAXCIH-WHTWZSQMSA-N. The full InChI is InChI=1S/C19H21N5O7/c1-9-3-2-4-10(5-9)30-7-12(26)21-19-22-16-13(17(29)23-19)20-8-24(16)18-15(28)14(27)11(6-25)31-18/h2-5,8,11,14-15,18,25,27-28H,6-7H2,1H3,(H2,21,22,23,26,29)/t11-,14+,15+,18-/m1/s1.
What are the key properties of N-[9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(3-methylphenoxy)acetamide?
N-[9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(3-methylphenoxy)acetamide has a molecular weight of 431.41 g/mol, XLogP of -0.94, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(3-methylphenoxy)acetamide is sourced from PubChem (CID 137161132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).