2-amino-9-[(1S,3R,4S)-4-hydroxy-2-methylidene-3-(propan-2-yloxymethyl)cyclopentyl]-1H-purin-6-one

C15H21N5O3 — CID 136950687

IUPAC2-amino-9-[(1S,3R,4S)-4-hydroxy-2-methylidene-3-(propan-2-yloxymethyl)cyclopentyl]-1H-purin-6-one
SMILESC=C1[C@H](COC(C)C)[C@@H](O)C[C@@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C15H21N5O3/c1-7(2)23-5-9-8(3)10(4-11(9)21)20-6-17-12-13(20)18-15(16)19-14(12)22/h6-7,9-11,21H,3-5H2,1-2H3,(H3,16,18,19,22)/t9-,10-,11-/m0/s1
InChIKeyFUNJDFCJRJZJCI-DCAQKATOSA-N
MW319.37 g/mol
LogP0.60
Rot. Bonds4

About 2-amino-9-[(1S,3R,4S)-4-hydroxy-2-methylidene-3-(propan-2-yloxymethyl)cyclopentyl]-1H-purin-6-one

2-amino-9-[(1S,3R,4S)-4-hydroxy-2-methylidene-3-(propan-2-yloxymethyl)cyclopentyl]-1H-purin-6-one (PubChem CID 136950687) has the molecular formula C15H21N5O3 and a molecular weight of 319.37 g/mol. Its IUPAC name is 2-amino-9-[(1S,3R,4S)-4-hydroxy-2-methylidene-3-(propan-2-yloxymethyl)cyclopentyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(1S,3R,4S)-4-hydroxy-2-methylidene-3-(propan-2-yloxymethyl)cyclopentyl]-1H-purin-6-one
PubChem CID136950687
Molecular FormulaC15H21N5O3
Molecular Weight319.37 g/mol
Exact Mass319.16
IUPAC Name2-amino-9-[(1S,3R,4S)-4-hydroxy-2-methylidene-3-(propan-2-yloxymethyl)cyclopentyl]-1H-purin-6-one
SMILESC=C1[C@H](COC(C)C)[C@@H](O)C[C@@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C15H21N5O3/c1-7(2)23-5-9-8(3)10(4-11(9)21)20-6-17-12-13(20)18-15(16)19-14(12)22/h6-7,9-11,21H,3-5H2,1-2H3,(H3,16,18,19,22)/t9-,10-,11-/m0/s1
InChIKeyFUNJDFCJRJZJCI-DCAQKATOSA-N
XLogP0.60
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl hypoiodite
CID 137160203
2-amino-9-[(1R,3S,4R)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one
CID 135742598
2-amino-9-[(1S,3S,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one;hydrate
CID 141498659
2-amino-9-[(3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one;hydrate
CID 135616735
acetic acid;2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one
CID 135936918
2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one;hydrate;hydrochloride
CID 136623180
[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl octadecanoate
CID 142319543
[3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl hexadecanoate
CID 172874084
2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 135936945
[3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl 2-phenylacetate
CID 172874175
[(1R,3S,5S)-5-(2-amino-3-methylbutanoyl)oxy-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylidenecyclopentyl]methyl 2-amino-3-methylbutanoate
CID 135923084
2-amino-9-[(3R,4S)-3-(hydroxymethyl)-4-methyl-2-methylidenecyclopentyl]-1H-purin-6-one
CID 163868604

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1S,3R,4S)-4-hydroxy-2-methylidene-3-(propan-2-yloxymethyl)cyclopentyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(1S,3R,4S)-4-hydroxy-2-methylidene-3-(propan-2-yloxymethyl)cyclopentyl]-1H-purin-6-one (CID 136950687) is 2-amino-9-[(1S,3R,4S)-4-hydroxy-2-methylidene-3-(propan-2-yloxymethyl)cyclopentyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(1S,3R,4S)-4-hydroxy-2-methylidene-3-(propan-2-yloxymethyl)cyclopentyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(1S,3R,4S)-4-hydroxy-2-methylidene-3-(propan-2-yloxymethyl)cyclopentyl]-1H-purin-6-one is C=C1[C@H](COC(C)C)[C@@H](O)C[C@@H]1n1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of 2-amino-9-[(1S,3R,4S)-4-hydroxy-2-methylidene-3-(propan-2-yloxymethyl)cyclopentyl]-1H-purin-6-one?
The InChIKey is FUNJDFCJRJZJCI-DCAQKATOSA-N. The full InChI is InChI=1S/C15H21N5O3/c1-7(2)23-5-9-8(3)10(4-11(9)21)20-6-17-12-13(20)18-15(16)19-14(12)22/h6-7,9-11,21H,3-5H2,1-2H3,(H3,16,18,19,22)/t9-,10-,11-/m0/s1.
What are the key properties of 2-amino-9-[(1S,3R,4S)-4-hydroxy-2-methylidene-3-(propan-2-yloxymethyl)cyclopentyl]-1H-purin-6-one?
2-amino-9-[(1S,3R,4S)-4-hydroxy-2-methylidene-3-(propan-2-yloxymethyl)cyclopentyl]-1H-purin-6-one has a molecular weight of 319.37 g/mol, XLogP of 0.60, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(1S,3R,4S)-4-hydroxy-2-methylidene-3-(propan-2-yloxymethyl)cyclopentyl]-1H-purin-6-one is sourced from PubChem (CID 136950687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).