2-(4-amino-2-oxopyrimidin-1-yl)-4-cyano-3,5-dihydroxy-6-(hydroxymethyl)oxane-4-carboxylic acid

C12H14N4O7 — CID 163137887

IUPAC2-(4-amino-2-oxopyrimidin-1-yl)-4-cyano-3,5-dihydroxy-6-(hydroxymethyl)oxane-4-carboxylic acid
SMILESN#CC1(C(=O)O)C(O)C(CO)OC(n2ccc(N)nc2=O)C1O
InChIInChI=1S/C12H14N4O7/c13-4-12(10(20)21)7(18)5(3-17)23-9(8(12)19)16-2-1-6(14)15-11(16)22/h1-2,5,7-9,17-19H,3H2,(H,20,21)(H2,14,15,22)
InChIKeyIQYKIDQWYXWWFL-UHFFFAOYSA-N
MW326.27 g/mol
LogP-2.97
Rot. Bonds3

About 2-(4-amino-2-oxopyrimidin-1-yl)-4-cyano-3,5-dihydroxy-6-(hydroxymethyl)oxane-4-carboxylic acid

2-(4-amino-2-oxopyrimidin-1-yl)-4-cyano-3,5-dihydroxy-6-(hydroxymethyl)oxane-4-carboxylic acid (PubChem CID 163137887) has the molecular formula C12H14N4O7 and a molecular weight of 326.27 g/mol. Its IUPAC name is 2-(4-amino-2-oxopyrimidin-1-yl)-4-cyano-3,5-dihydroxy-6-(hydroxymethyl)oxane-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-amino-2-oxopyrimidin-1-yl)-4-cyano-3,5-dihydroxy-6-(hydroxymethyl)oxane-4-carboxylic acid
PubChem CID163137887
Molecular FormulaC12H14N4O7
Molecular Weight326.27 g/mol
Exact Mass326.09
IUPAC Name2-(4-amino-2-oxopyrimidin-1-yl)-4-cyano-3,5-dihydroxy-6-(hydroxymethyl)oxane-4-carboxylic acid
SMILESN#CC1(C(=O)O)C(O)C(CO)OC(n2ccc(N)nc2=O)C1O
InChIInChI=1S/C12H14N4O7/c13-4-12(10(20)21)7(18)5(3-17)23-9(8(12)19)16-2-1-6(14)15-11(16)22/h1-2,5,7-9,17-19H,3H2,(H,20,21)(H2,14,15,22)
InChIKeyIQYKIDQWYXWWFL-UHFFFAOYSA-N
XLogP-2.97
TPSA191.92 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 5-2.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 2-(4-amino-2-oxopyrimidin-1-yl)-4-cyano-3,5-dihydroxy-6-(hydroxymethyl)oxane-4-carboxylic acid with MolForge

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Related Compounds

(2R,3R,4S,5R,6R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-4-carbonitrile
CID 56930499
(2R,3S,4S,5S,6S)-4-cyano-2-(2,4-dioxopyrimidin-1-yl)-3,5-dihydroxy-6-(hydroxymethyl)oxane-4-carboxylic acid
CID 51645908
4-amino-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 3013211
4-amino-1-[(4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71230474
4-(15N)azanyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10586353
(2R,3S,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-3-carbonitrile
CID 22875357
4-amino-1-[(1R,2R,4R,5R)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidin-2-one
CID 12795778
4-amino-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 23615336
sodium;4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydride
CID 173204866
4-amino-1-[(3R,4S,5R)-4-hydroperoxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 168918898
4-amino-1-[(2R,3S,5R)-3-amino-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71209795
4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidin-2-one
CID 67142242

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2-oxopyrimidin-1-yl)-4-cyano-3,5-dihydroxy-6-(hydroxymethyl)oxane-4-carboxylic acid?
The IUPAC name of 2-(4-amino-2-oxopyrimidin-1-yl)-4-cyano-3,5-dihydroxy-6-(hydroxymethyl)oxane-4-carboxylic acid (CID 163137887) is 2-(4-amino-2-oxopyrimidin-1-yl)-4-cyano-3,5-dihydroxy-6-(hydroxymethyl)oxane-4-carboxylic acid.
What is the SMILES notation for 2-(4-amino-2-oxopyrimidin-1-yl)-4-cyano-3,5-dihydroxy-6-(hydroxymethyl)oxane-4-carboxylic acid?
The canonical SMILES for 2-(4-amino-2-oxopyrimidin-1-yl)-4-cyano-3,5-dihydroxy-6-(hydroxymethyl)oxane-4-carboxylic acid is N#CC1(C(=O)O)C(O)C(CO)OC(n2ccc(N)nc2=O)C1O.
What is the InChIKey of 2-(4-amino-2-oxopyrimidin-1-yl)-4-cyano-3,5-dihydroxy-6-(hydroxymethyl)oxane-4-carboxylic acid?
The InChIKey is IQYKIDQWYXWWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O7/c13-4-12(10(20)21)7(18)5(3-17)23-9(8(12)19)16-2-1-6(14)15-11(16)22/h1-2,5,7-9,17-19H,3H2,(H,20,21)(H2,14,15,22).
What are the key properties of 2-(4-amino-2-oxopyrimidin-1-yl)-4-cyano-3,5-dihydroxy-6-(hydroxymethyl)oxane-4-carboxylic acid?
2-(4-amino-2-oxopyrimidin-1-yl)-4-cyano-3,5-dihydroxy-6-(hydroxymethyl)oxane-4-carboxylic acid has a molecular weight of 326.27 g/mol, XLogP of -2.97, 3 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2-oxopyrimidin-1-yl)-4-cyano-3,5-dihydroxy-6-(hydroxymethyl)oxane-4-carboxylic acid is sourced from PubChem (CID 163137887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).