2-amino-9-[(2R,4R,5S)-5-(hydroxymethyl)-4-prop-1-en-2-yloxolan-2-yl]-1H-purin-6-one

C13H17N5O3 — CID 135494503

IUPAC2-amino-9-[(2R,4R,5S)-5-(hydroxymethyl)-4-prop-1-en-2-yloxolan-2-yl]-1H-purin-6-one
SMILESC=C(C)[C@H]1C[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1CO
InChIInChI=1S/C13H17N5O3/c1-6(2)7-3-9(21-8(7)4-19)18-5-15-10-11(18)16-13(14)17-12(10)20/h5,7-9,19H,1,3-4H2,2H3,(H3,14,16,17,20)/t7-,8-,9-/m1/s1
InChIKeyKZAUNBKREDOQLH-IWSPIJDZSA-N
MW291.31 g/mol
LogP0.17
Rot. Bonds3

About 2-amino-9-[(2R,4R,5S)-5-(hydroxymethyl)-4-prop-1-en-2-yloxolan-2-yl]-1H-purin-6-one

2-amino-9-[(2R,4R,5S)-5-(hydroxymethyl)-4-prop-1-en-2-yloxolan-2-yl]-1H-purin-6-one (PubChem CID 135494503) has the molecular formula C13H17N5O3 and a molecular weight of 291.31 g/mol. Its IUPAC name is 2-amino-9-[(2R,4R,5S)-5-(hydroxymethyl)-4-prop-1-en-2-yloxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(2R,4R,5S)-5-(hydroxymethyl)-4-prop-1-en-2-yloxolan-2-yl]-1H-purin-6-one
PubChem CID135494503
Molecular FormulaC13H17N5O3
Molecular Weight291.31 g/mol
Exact Mass291.13
IUPAC Name2-amino-9-[(2R,4R,5S)-5-(hydroxymethyl)-4-prop-1-en-2-yloxolan-2-yl]-1H-purin-6-one
SMILESC=C(C)[C@H]1C[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1CO
InChIInChI=1S/C13H17N5O3/c1-6(2)7-3-9(21-8(7)4-19)18-5-15-10-11(18)16-13(14)17-12(10)20/h5,7-9,19H,1,3-4H2,2H3,(H3,14,16,17,20)/t7-,8-,9-/m1/s1
InChIKeyKZAUNBKREDOQLH-IWSPIJDZSA-N
XLogP0.17
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-amino-9-[(2R,4R,5S)-5-(hydroxymethyl)-4-prop-1-en-2-yloxolan-2-yl]-1H-purin-6-one with MolForge

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Launch Full Analysis

Related Compounds

2-amino-9-[5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-1H-purin-6-one
CID 136931549
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;phosphoric acid
CID 161404625
2-amino-9-[(2R,4S,5R)-4-aminooxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135756377
2-amino-9-[(2R,4S,5S)-4-(fluoromethyl)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136928999
2-amino-9-[(2R,5R)-5-(hydroxymethyl)-4-phosphanyloxyoxolan-2-yl]-1H-purin-6-one
CID 137213035
2-amino-9-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 137254435
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-oxopentanoate
CID 135409805
2-amino-9-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135433653
2-amino-9-[(2R,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135602118
2-amino-9-[(2R,4S,5R)-5-deuterio-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136644173
2-amino-9-[(2R,4S,5R)-5-(hydroxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-1H-purin-6-one
CID 136985529
2-amino-9-(4-hydroxy-5-prop-2-ynyloxolan-2-yl)-1H-purin-6-one
CID 137047629

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,4R,5S)-5-(hydroxymethyl)-4-prop-1-en-2-yloxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(2R,4R,5S)-5-(hydroxymethyl)-4-prop-1-en-2-yloxolan-2-yl]-1H-purin-6-one (CID 135494503) is 2-amino-9-[(2R,4R,5S)-5-(hydroxymethyl)-4-prop-1-en-2-yloxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(2R,4R,5S)-5-(hydroxymethyl)-4-prop-1-en-2-yloxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(2R,4R,5S)-5-(hydroxymethyl)-4-prop-1-en-2-yloxolan-2-yl]-1H-purin-6-one is C=C(C)[C@H]1C[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1CO.
What is the InChIKey of 2-amino-9-[(2R,4R,5S)-5-(hydroxymethyl)-4-prop-1-en-2-yloxolan-2-yl]-1H-purin-6-one?
The InChIKey is KZAUNBKREDOQLH-IWSPIJDZSA-N. The full InChI is InChI=1S/C13H17N5O3/c1-6(2)7-3-9(21-8(7)4-19)18-5-15-10-11(18)16-13(14)17-12(10)20/h5,7-9,19H,1,3-4H2,2H3,(H3,14,16,17,20)/t7-,8-,9-/m1/s1.
What are the key properties of 2-amino-9-[(2R,4R,5S)-5-(hydroxymethyl)-4-prop-1-en-2-yloxolan-2-yl]-1H-purin-6-one?
2-amino-9-[(2R,4R,5S)-5-(hydroxymethyl)-4-prop-1-en-2-yloxolan-2-yl]-1H-purin-6-one has a molecular weight of 291.31 g/mol, XLogP of 0.17, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,4R,5S)-5-(hydroxymethyl)-4-prop-1-en-2-yloxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 135494503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).