5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolane-2-carbonitrile

C11H12N6O3 — CID 137100612

IUPAC5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolane-2-carbonitrile
SMILESN#CC1(CO)CCC(n2cnc3c(=O)[nH]c(N)nc32)O1
InChIInChI=1S/C11H12N6O3/c12-3-11(4-18)2-1-6(20-11)17-5-14-7-8(17)15-10(13)16-9(7)19/h5-6,18H,1-2,4H2,(H3,13,15,16,19)
InChIKeySPDUGWQHXKUZFH-UHFFFAOYSA-N
MW276.26 g/mol
LogP-0.73
Rot. Bonds2

About 5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolane-2-carbonitrile

5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolane-2-carbonitrile (PubChem CID 137100612) has the molecular formula C11H12N6O3 and a molecular weight of 276.26 g/mol. Its IUPAC name is 5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolane-2-carbonitrile.

Molecular Properties

Compound Name5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolane-2-carbonitrile
PubChem CID137100612
Molecular FormulaC11H12N6O3
Molecular Weight276.26 g/mol
Exact Mass276.10
IUPAC Name5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolane-2-carbonitrile
SMILESN#CC1(CO)CCC(n2cnc3c(=O)[nH]c(N)nc32)O1
InChIInChI=1S/C11H12N6O3/c12-3-11(4-18)2-1-6(20-11)17-5-14-7-8(17)15-10(13)16-9(7)19/h5-6,18H,1-2,4H2,(H3,13,15,16,19)
InChIKeySPDUGWQHXKUZFH-UHFFFAOYSA-N
XLogP-0.73
TPSA142.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 5-0.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-1-(hydroxymethyl)-2-oxocyclopentane-1-carbonitrile
CID 139473895
2-amino-9-[(1R,2R)-2-(hydroxymethyl)cyclopentyl]-1H-purin-6-one
CID 136880790
9-[(2S,3aS,6aS)-6a-(hydroxymethyl)-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]-2-amino-1H-purin-6-one
CID 136803292
2-amino-9-cyclopentyl-1H-purin-6-one
CID 135408673
2-amino-9-[(2R)-5,5-bis(hydroxymethyl)-2H-furan-2-yl]-1H-purin-6-one
CID 135981637
2-amino-9-[5-(1,2-dihydroxyethyl)oxolan-2-yl]-1H-purin-6-one
CID 139569790
(2R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolane-3-carbonitrile
CID 137196659
2-amino-9-[(2R,6S)-6-(hydroxymethyl)morpholin-2-yl]-1H-purin-6-one
CID 135565717
2-amino-9-[(2R,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-1H-purin-6-one
CID 135457959
[(2R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methanol
CID 164595382
2-amino-9-[(1R,2R)-2-hydroxycycloheptyl]-1H-purin-6-one
CID 135439454
2-amino-9-[(2R,4S,5R)-5-deuterio-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136644173

Frequently Asked Questions

What is the IUPAC name of 5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolane-2-carbonitrile?
The IUPAC name of 5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolane-2-carbonitrile (CID 137100612) is 5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolane-2-carbonitrile.
What is the SMILES notation for 5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolane-2-carbonitrile?
The canonical SMILES for 5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolane-2-carbonitrile is N#CC1(CO)CCC(n2cnc3c(=O)[nH]c(N)nc32)O1.
What is the InChIKey of 5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolane-2-carbonitrile?
The InChIKey is SPDUGWQHXKUZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6O3/c12-3-11(4-18)2-1-6(20-11)17-5-14-7-8(17)15-10(13)16-9(7)19/h5-6,18H,1-2,4H2,(H3,13,15,16,19).
What are the key properties of 5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolane-2-carbonitrile?
5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolane-2-carbonitrile has a molecular weight of 276.26 g/mol, XLogP of -0.73, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolane-2-carbonitrile is sourced from PubChem (CID 137100612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).