2-amino-N-[(2R,4R,5R)-2-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-phenylacetamide

C18H22N7O4+ — CID 163811250

IUPAC2-amino-N-[(2R,4R,5R)-2-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-phenylacetamide
SMILESNc1ncnc2c1[nH]c[n+]2[C@@H]1O[C@H](CO)[C@H](O)C1NC(=O)C(N)c1ccccc1
InChIInChI=1S/C18H21N7O4/c19-11(9-4-2-1-3-5-9)17(28)24-12-14(27)10(6-26)29-18(12)25-8-23-13-15(20)21-7-22-16(13)25/h1-5,7-8,10-12,14,18,26-27H,6,19H2,(H3,20,21,22,24,28)/p+1/t10-,11?,12?,14+,18-/m1/s1
InChIKeyVMERWIOZADKOET-UUCHBPAASA-O
MW400.42 g/mol
LogP-1.74
Rot. Bonds5

About 2-amino-N-[(2R,4R,5R)-2-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-phenylacetamide

2-amino-N-[(2R,4R,5R)-2-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-phenylacetamide (PubChem CID 163811250) has the molecular formula C18H22N7O4+ and a molecular weight of 400.42 g/mol. Its IUPAC name is 2-amino-N-[(2R,4R,5R)-2-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-phenylacetamide.

Molecular Properties

Compound Name2-amino-N-[(2R,4R,5R)-2-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-phenylacetamide
PubChem CID163811250
Molecular FormulaC18H22N7O4+
Molecular Weight400.42 g/mol
Exact Mass400.17
IUPAC Name2-amino-N-[(2R,4R,5R)-2-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-phenylacetamide
SMILESNc1ncnc2c1[nH]c[n+]2[C@@H]1O[C@H](CO)[C@H](O)C1NC(=O)C(N)c1ccccc1
InChIInChI=1S/C18H21N7O4/c19-11(9-4-2-1-3-5-9)17(28)24-12-14(27)10(6-26)29-18(12)25-8-23-13-15(20)21-7-22-16(13)25/h1-5,7-8,10-12,14,18,26-27H,6,19H2,(H3,20,21,22,24,28)/p+1/t10-,11?,12?,14+,18-/m1/s1
InChIKeyVMERWIOZADKOET-UUCHBPAASA-O
XLogP-1.74
TPSA176.28 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.42
LogP ≤ 5-1.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[(2R,4R,5R)-2-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-(methoxymethoxymethylamino)pentanamide
CID 163587221
[5-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
CID 5232275
[(2R,3S,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate
CID 122231973
N'-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-purin-9-ium-6-yl]-N,N-dimethylmethanimidamide
CID 135514149
2-amino-2-phenyl-N-piperidin-4-ylacetamide
CID 110463053
(2R)-2-amino-N-cycloheptyl-2-phenylacetamide
CID 61148121
(2S)-2-amino-N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-3-phenylpropanamide
CID 102086048
2-amino-N-(3-hydroxycyclohexyl)-2-phenylacetamide
CID 43696117
2-(6-amino-7H-purin-9-ium-9-yl)-N-hydroxyacetamide
CID 135442244
N-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-3-carboxamide;7H-purin-6-amine
CID 175045440
N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-phenylacetamide
CID 10000074
2-amino-N-(4-aminocyclohexyl)-2-phenylacetamide
CID 62320729

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2R,4R,5R)-2-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-phenylacetamide?
The IUPAC name of 2-amino-N-[(2R,4R,5R)-2-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-phenylacetamide (CID 163811250) is 2-amino-N-[(2R,4R,5R)-2-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-phenylacetamide.
What is the SMILES notation for 2-amino-N-[(2R,4R,5R)-2-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-phenylacetamide?
The canonical SMILES for 2-amino-N-[(2R,4R,5R)-2-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-phenylacetamide is Nc1ncnc2c1[nH]c[n+]2[C@@H]1O[C@H](CO)[C@H](O)C1NC(=O)C(N)c1ccccc1.
What is the InChIKey of 2-amino-N-[(2R,4R,5R)-2-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-phenylacetamide?
The InChIKey is VMERWIOZADKOET-UUCHBPAASA-O. The full InChI is InChI=1S/C18H21N7O4/c19-11(9-4-2-1-3-5-9)17(28)24-12-14(27)10(6-26)29-18(12)25-8-23-13-15(20)21-7-22-16(13)25/h1-5,7-8,10-12,14,18,26-27H,6,19H2,(H3,20,21,22,24,28)/p+1/t10-,11?,12?,14+,18-/m1/s1.
What are the key properties of 2-amino-N-[(2R,4R,5R)-2-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-phenylacetamide?
2-amino-N-[(2R,4R,5R)-2-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-phenylacetamide has a molecular weight of 400.42 g/mol, XLogP of -1.74, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(2R,4R,5R)-2-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-phenylacetamide is sourced from PubChem (CID 163811250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).