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

C18H19N5O6 — CID 76845818

IUPACN-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-5H-purin-2-yl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NC1=NC(=O)C2N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=N1
InChIInChI=1S/C18H19N5O6/c24-7-10-13(26)14(27)17(29-10)23-8-19-12-15(23)21-18(22-16(12)28)20-11(25)6-9-4-2-1-3-5-9/h1-5,8,10,12-14,17,24,26-27H,6-7H2,(H,20,22,25,28)/t10-,12?,13-,14-,17-/m1/s1
InChIKeyHQYKXJWMEMOETD-LFHDWJCFSA-N
MW401.38 g/mol
LogP-2.21
Rot. Bonds4

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

N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-5H-purin-2-yl]-2-phenylacetamide (PubChem CID 76845818) has the molecular formula C18H19N5O6 and a molecular weight of 401.38 g/mol. Its IUPAC name is N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-5H-purin-2-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-5H-purin-2-yl]-2-phenylacetamide
PubChem CID76845818
Molecular FormulaC18H19N5O6
Molecular Weight401.38 g/mol
Exact Mass401.13
IUPAC NameN-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-5H-purin-2-yl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NC1=NC(=O)C2N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=N1
InChIInChI=1S/C18H19N5O6/c24-7-10-13(26)14(27)17(29-10)23-8-19-12-15(23)21-18(22-16(12)28)20-11(25)6-9-4-2-1-3-5-9/h1-5,8,10,12-14,17,24,26-27H,6-7H2,(H,20,22,25,28)/t10-,12?,13-,14-,17-/m1/s1
InChIKeyHQYKXJWMEMOETD-LFHDWJCFSA-N
XLogP-2.21
TPSA156.41 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 5-2.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

2-amino-9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purin-6-one
CID 91668485
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purine-6-thione;hydrate
CID 167994108
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purine-6-thione
CID 72988405
[(3aR,4R,6R,6aR)-4-(2-acetamido-6-oxo-5H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 122130807
6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2-phenylacetyl)-1H-pyrimidin-2-one
CID 154342088
N-[6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-2-phenylacetamide
CID 77138914
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(2-phenylethylamino)pyrimidin-2-one
CID 22838636
N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-5-phenylpyrimidin-4-yl]acetamide
CID 10832420
4-amino-3-benzyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyrimidin-2-one
CID 102461677
4-amino-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-phenylethyl)pyrimidin-2-one
CID 57036725
N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 13161410
benzyl 2-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetate
CID 159018104

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-5H-purin-2-yl]-2-phenylacetamide?
The IUPAC name of N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-5H-purin-2-yl]-2-phenylacetamide (CID 76845818) is N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-5H-purin-2-yl]-2-phenylacetamide.
What is the SMILES notation for N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-5H-purin-2-yl]-2-phenylacetamide?
The canonical SMILES for N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-5H-purin-2-yl]-2-phenylacetamide is O=C(Cc1ccccc1)NC1=NC(=O)C2N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=N1.
What is the InChIKey of N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-5H-purin-2-yl]-2-phenylacetamide?
The InChIKey is HQYKXJWMEMOETD-LFHDWJCFSA-N. The full InChI is InChI=1S/C18H19N5O6/c24-7-10-13(26)14(27)17(29-10)23-8-19-12-15(23)21-18(22-16(12)28)20-11(25)6-9-4-2-1-3-5-9/h1-5,8,10,12-14,17,24,26-27H,6-7H2,(H,20,22,25,28)/t10-,12?,13-,14-,17-/m1/s1.
What are the key properties of N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-5H-purin-2-yl]-2-phenylacetamide?
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-5H-purin-2-yl]-2-phenylacetamide has a molecular weight of 401.38 g/mol, XLogP of -2.21, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-5H-purin-2-yl]-2-phenylacetamide is sourced from PubChem (CID 76845818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).