9-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(prop-2-enylamino)-1H-purin-6-one

C13H17N5O4 — CID 135471436

IUPAC9-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(prop-2-enylamino)-1H-purin-6-one
SMILESC=CCNc1nc2c(ncn2[C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]1
InChIInChI=1S/C13H17N5O4/c1-2-3-14-13-16-11-10(12(21)17-13)15-6-18(11)9-4-7(20)8(5-19)22-9/h2,6-9,19-20H,1,3-5H2,(H2,14,16,17,21)/t7-,8+,9+/m1/s1
InChIKeyONRYJGACOXCYKJ-VGMNWLOBSA-N
MW307.31 g/mol
LogP-0.64
Rot. Bonds5

About 9-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(prop-2-enylamino)-1H-purin-6-one

9-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(prop-2-enylamino)-1H-purin-6-one (PubChem CID 135471436) has the molecular formula C13H17N5O4 and a molecular weight of 307.31 g/mol. Its IUPAC name is 9-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(prop-2-enylamino)-1H-purin-6-one.

Molecular Properties

Compound Name9-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(prop-2-enylamino)-1H-purin-6-one
PubChem CID135471436
Molecular FormulaC13H17N5O4
Molecular Weight307.31 g/mol
Exact Mass307.13
IUPAC Name9-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(prop-2-enylamino)-1H-purin-6-one
SMILESC=CCNc1nc2c(ncn2[C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]1
InChIInChI=1S/C13H17N5O4/c1-2-3-14-13-16-11-10(12(21)17-13)15-6-18(11)9-4-7(20)8(5-19)22-9/h2,6-9,19-20H,1,3-5H2,(H2,14,16,17,21)/t7-,8+,9+/m1/s1
InChIKeyONRYJGACOXCYKJ-VGMNWLOBSA-N
XLogP-0.64
TPSA125.29 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 5-0.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

9-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one
CID 136802933
2-(cyclopentylamino)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 175676712
2-[[(2R)-2-hydroxy-2-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]ethyl]amino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136825416
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(4-iodophenyl)methylamino]-1H-purin-6-one
CID 136916109
9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(prop-2-enylamino)-1H-purin-6-one;[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[6-oxo-2-(prop-2-enylamino)-1H-purin-9-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;methylphosphane;trioxidanylperoxyperoxyphosphane
CID 159480814
N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]cyclohexanecarboxamide
CID 139660972
N-[9-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 135708392
2-(dimethylamino)-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 155898483
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanyl-1H-purin-6-one
CID 135513860
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;phosphoric acid
CID 161404625
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[[(4E)-4-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]imino]butan-2-yl]amino]-1H-purin-6-one
CID 177463018
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

Frequently Asked Questions

What is the IUPAC name of 9-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(prop-2-enylamino)-1H-purin-6-one?
The IUPAC name of 9-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(prop-2-enylamino)-1H-purin-6-one (CID 135471436) is 9-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(prop-2-enylamino)-1H-purin-6-one.
What is the SMILES notation for 9-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(prop-2-enylamino)-1H-purin-6-one?
The canonical SMILES for 9-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(prop-2-enylamino)-1H-purin-6-one is C=CCNc1nc2c(ncn2[C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]1.
What is the InChIKey of 9-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(prop-2-enylamino)-1H-purin-6-one?
The InChIKey is ONRYJGACOXCYKJ-VGMNWLOBSA-N. The full InChI is InChI=1S/C13H17N5O4/c1-2-3-14-13-16-11-10(12(21)17-13)15-6-18(11)9-4-7(20)8(5-19)22-9/h2,6-9,19-20H,1,3-5H2,(H2,14,16,17,21)/t7-,8+,9+/m1/s1.
What are the key properties of 9-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(prop-2-enylamino)-1H-purin-6-one?
9-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(prop-2-enylamino)-1H-purin-6-one has a molecular weight of 307.31 g/mol, XLogP of -0.64, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(prop-2-enylamino)-1H-purin-6-one is sourced from PubChem (CID 135471436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).