2-amino-8-(4-aminophenyl)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purin-6-one

C16H18N6O4 — CID 71650468

IUPAC2-amino-8-(4-aminophenyl)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purin-6-one
SMILESNC1=NC(=O)C2N=C(c3ccc(N)cc3)N([C@H]3C[C@H](O)[C@@H](CO)O3)C2=N1
InChIInChI=1S/C16H18N6O4/c17-8-3-1-7(2-4-8)13-19-12-14(20-16(18)21-15(12)25)22(13)11-5-9(24)10(6-23)26-11/h1-4,9-12,23-24H,5-6,17H2,(H2,18,21,25)/t9-,10+,11+,12?/m0/s1
InChIKeyJYOKIJUVDXJDCV-YZTHKRDXSA-N
MW358.36 g/mol
LogP-1.58
Rot. Bonds3

About 2-amino-8-(4-aminophenyl)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purin-6-one

2-amino-8-(4-aminophenyl)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purin-6-one (PubChem CID 71650468) has the molecular formula C16H18N6O4 and a molecular weight of 358.36 g/mol. Its IUPAC name is 2-amino-8-(4-aminophenyl)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purin-6-one.

Molecular Properties

Compound Name2-amino-8-(4-aminophenyl)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purin-6-one
PubChem CID71650468
Molecular FormulaC16H18N6O4
Molecular Weight358.36 g/mol
Exact Mass358.14
IUPAC Name2-amino-8-(4-aminophenyl)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purin-6-one
SMILESNC1=NC(=O)C2N=C(c3ccc(N)cc3)N([C@H]3C[C@H](O)[C@@H](CO)O3)C2=N1
InChIInChI=1S/C16H18N6O4/c17-8-3-1-7(2-4-8)13-19-12-14(20-16(18)21-15(12)25)22(13)11-5-9(24)10(6-23)26-11/h1-4,9-12,23-24H,5-6,17H2,(H2,18,21,25)/t9-,10+,11+,12?/m0/s1
InChIKeyJYOKIJUVDXJDCV-YZTHKRDXSA-N
XLogP-1.58
TPSA159.12 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 5-1.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-amino-7-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4aH-pyrrolo[2,3-d]pyrimidin-4-one
CID 172653397
2-amino-5-hydroxy-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-purine-6,8-dione
CID 101416872
2,8-diamino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purin-6-one
CID 71304070
6-amino-3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,4-dihydro-1,3,5-triazin-5-ium-2-one
CID 140732809
4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 1223201
4-(15N)azanyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4,1,3-15N2)pyrimidin-2-one
CID 123353107
3-amino-4-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazin-5-one
CID 10922258
9-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepurin-8-one
CID 87921730
9-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-2,8-dithione
CID 87921646
4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-1,3,5-triazin-2-one
CID 76973346
4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-phenylpyrimidin-2-one
CID 5274196
6-amino-3-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-4-one
CID 131850230

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-(4-aminophenyl)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purin-6-one?
The IUPAC name of 2-amino-8-(4-aminophenyl)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purin-6-one (CID 71650468) is 2-amino-8-(4-aminophenyl)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purin-6-one.
What is the SMILES notation for 2-amino-8-(4-aminophenyl)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purin-6-one?
The canonical SMILES for 2-amino-8-(4-aminophenyl)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purin-6-one is NC1=NC(=O)C2N=C(c3ccc(N)cc3)N([C@H]3C[C@H](O)[C@@H](CO)O3)C2=N1.
What is the InChIKey of 2-amino-8-(4-aminophenyl)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purin-6-one?
The InChIKey is JYOKIJUVDXJDCV-YZTHKRDXSA-N. The full InChI is InChI=1S/C16H18N6O4/c17-8-3-1-7(2-4-8)13-19-12-14(20-16(18)21-15(12)25)22(13)11-5-9(24)10(6-23)26-11/h1-4,9-12,23-24H,5-6,17H2,(H2,18,21,25)/t9-,10+,11+,12?/m0/s1.
What are the key properties of 2-amino-8-(4-aminophenyl)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purin-6-one?
2-amino-8-(4-aminophenyl)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purin-6-one has a molecular weight of 358.36 g/mol, XLogP of -1.58, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-(4-aminophenyl)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purin-6-one is sourced from PubChem (CID 71650468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).