N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-phenylacetamide

C18H20N6O4 — CID 10000074

IUPACN-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-phenylacetamide
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1NC(=O)Cc1ccccc1
InChIInChI=1S/C18H20N6O4/c19-16-14-17(21-8-20-16)24(9-22-14)18-13(15(27)11(7-25)28-18)23-12(26)6-10-4-2-1-3-5-10/h1-5,8-9,11,13,15,18,25,27H,6-7H2,(H,23,26)(H2,19,20,21)/t11-,13-,15-,18-/m1/s1
InChIKeyXPKOKKJFZNZWBH-VBVJRUAFSA-N
MW384.40 g/mol
LogP-0.61
Rot. Bonds5

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

N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-phenylacetamide (PubChem CID 10000074) has the molecular formula C18H20N6O4 and a molecular weight of 384.40 g/mol. Its IUPAC name is N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-phenylacetamide
PubChem CID10000074
Molecular FormulaC18H20N6O4
Molecular Weight384.40 g/mol
Exact Mass384.15
IUPAC NameN-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-phenylacetamide
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1NC(=O)Cc1ccccc1
InChIInChI=1S/C18H20N6O4/c19-16-14-17(21-8-20-16)24(9-22-14)18-13(15(27)11(7-25)28-18)23-12(26)6-10-4-2-1-3-5-10/h1-5,8-9,11,13,15,18,25,27H,6-7H2,(H,23,26)(H2,19,20,21)/t11-,13-,15-,18-/m1/s1
InChIKeyXPKOKKJFZNZWBH-VBVJRUAFSA-N
XLogP-0.61
TPSA148.41 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 5-0.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

(2S)-2-amino-N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-3-phenylpropanamide
CID 102086048
(2S)-2-amino-N-[(2S,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-phenylpropanamide
CID 131876900
N-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-phenoxypropanamide
CID 10693105
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolane-3,4-diol
CID 123223819
(2R,3R,4S,5R)-2-(6-(15N)azanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11129405
(2R,4R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-(2-phenylethyl)oxolan-3-ol
CID 174151376
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride
CID 18755237
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphane
CID 158226828
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;chromium
CID 87862906

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-phenylacetamide?
The IUPAC name of N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-phenylacetamide (CID 10000074) is N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-phenylacetamide.
What is the SMILES notation for N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-phenylacetamide?
The canonical SMILES for N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-phenylacetamide is Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1NC(=O)Cc1ccccc1.
What is the InChIKey of N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-phenylacetamide?
The InChIKey is XPKOKKJFZNZWBH-VBVJRUAFSA-N. The full InChI is InChI=1S/C18H20N6O4/c19-16-14-17(21-8-20-16)24(9-22-14)18-13(15(27)11(7-25)28-18)23-12(26)6-10-4-2-1-3-5-10/h1-5,8-9,11,13,15,18,25,27H,6-7H2,(H,23,26)(H2,19,20,21)/t11-,13-,15-,18-/m1/s1.
What are the key properties of N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-phenylacetamide?
N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-phenylacetamide has a molecular weight of 384.40 g/mol, XLogP of -0.61, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-phenylacetamide is sourced from PubChem (CID 10000074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).