9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(ethylamino)-1H-purin-6-one

C12H17N5O5 — CID 155898515

IUPAC9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(ethylamino)-1H-purin-6-one
SMILESCCNc1nc2c(ncn2C2OC(CO)C(O)C2O)c(=O)[nH]1
InChIInChI=1S/C12H17N5O5/c1-2-13-12-15-9-6(10(21)16-12)14-4-17(9)11-8(20)7(19)5(3-18)22-11/h4-5,7-8,11,18-20H,2-3H2,1H3,(H2,13,15,16,21)
InChIKeyNNQCGMWOZJYFTM-UHFFFAOYSA-N
MW311.30 g/mol
LogP-1.84
Rot. Bonds4

About 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(ethylamino)-1H-purin-6-one

9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(ethylamino)-1H-purin-6-one (PubChem CID 155898515) has the molecular formula C12H17N5O5 and a molecular weight of 311.30 g/mol. Its IUPAC name is 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(ethylamino)-1H-purin-6-one.

Molecular Properties

Compound Name9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(ethylamino)-1H-purin-6-one
PubChem CID155898515
Molecular FormulaC12H17N5O5
Molecular Weight311.30 g/mol
Exact Mass311.12
IUPAC Name9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(ethylamino)-1H-purin-6-one
SMILESCCNc1nc2c(ncn2C2OC(CO)C(O)C2O)c(=O)[nH]1
InChIInChI=1S/C12H17N5O5/c1-2-13-12-15-9-6(10(21)16-12)14-4-17(9)11-8(20)7(19)5(3-18)22-11/h4-5,7-8,11,18-20H,2-3H2,1H3,(H2,13,15,16,21)
InChIKeyNNQCGMWOZJYFTM-UHFFFAOYSA-N
XLogP-1.84
TPSA145.52 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 5-1.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(propylamino)-1H-purin-6-one
CID 135501950
9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(fluoroamino)-1H-purin-6-one
CID 156630904
2-(diethoxyphosphorylamino)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135507212
N-[9-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137249436
[6-oxo-9-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-purin-2-yl]urea
CID 135457385
9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoro-1H-purin-6-one
CID 137090331
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(hydroxymethyl)-1H-purin-6-one
CID 135599155
2-methylsulfanyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-purin-6-one
CID 136713997
9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(dimethylamino)-1H-purin-6-one
CID 135976831
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[[4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-4-hydroxybutan-2-yl]amino]-1H-purin-6-one
CID 136709108
2-amino-9-[(2R,3R,4R)-3-hydroxy-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135797824
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfinyl-1H-purin-6-one
CID 135503815

Frequently Asked Questions

What is the IUPAC name of 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(ethylamino)-1H-purin-6-one?
The IUPAC name of 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(ethylamino)-1H-purin-6-one (CID 155898515) is 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(ethylamino)-1H-purin-6-one.
What is the SMILES notation for 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(ethylamino)-1H-purin-6-one?
The canonical SMILES for 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(ethylamino)-1H-purin-6-one is CCNc1nc2c(ncn2C2OC(CO)C(O)C2O)c(=O)[nH]1.
What is the InChIKey of 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(ethylamino)-1H-purin-6-one?
The InChIKey is NNQCGMWOZJYFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O5/c1-2-13-12-15-9-6(10(21)16-12)14-4-17(9)11-8(20)7(19)5(3-18)22-11/h4-5,7-8,11,18-20H,2-3H2,1H3,(H2,13,15,16,21).
What are the key properties of 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(ethylamino)-1H-purin-6-one?
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(ethylamino)-1H-purin-6-one has a molecular weight of 311.30 g/mol, XLogP of -1.84, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(ethylamino)-1H-purin-6-one is sourced from PubChem (CID 155898515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).