(2R,3S,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-3-carbonitrile

C10H12N4O5 — CID 22875357

IUPAC(2R,3S,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-3-carbonitrile
SMILESN#C[C@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O
InChIInChI=1S/C10H12N4O5/c11-4-10(18)7(16)5(3-15)19-8(10)14-2-1-6(12)13-9(14)17/h1-2,5,7-8,15-16,18H,3H2,(H2,12,13,17)/t5-,7-,8-,10+/m1/s1
InChIKeyYSTMIXFLYTYDTI-UZRKRJFESA-N
MW268.23 g/mol
LogP-2.67
Rot. Bonds2

About (2R,3S,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-3-carbonitrile

(2R,3S,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-3-carbonitrile (PubChem CID 22875357) has the molecular formula C10H12N4O5 and a molecular weight of 268.23 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-3-carbonitrile.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-3-carbonitrile
PubChem CID22875357
Molecular FormulaC10H12N4O5
Molecular Weight268.23 g/mol
Exact Mass268.08
IUPAC Name(2R,3S,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-3-carbonitrile
SMILESN#C[C@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O
InChIInChI=1S/C10H12N4O5/c11-4-10(18)7(16)5(3-15)19-8(10)14-2-1-6(12)13-9(14)17/h1-2,5,7-8,15-16,18H,3H2,(H2,12,13,17)/t5-,7-,8-,10+/m1/s1
InChIKeyYSTMIXFLYTYDTI-UZRKRJFESA-N
XLogP-2.67
TPSA154.62 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 5-2.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-[(3R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 155889313
(2R,3R,4S,5R,6R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-4-carbonitrile
CID 56930499
4-amino-1-[(2R,4R,5R)-3,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 54511500
4-amino-1-[(2R,3R,4R,5R)-3-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 24885222
4-amino-1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-propa-1,2-dienyloxolan-2-yl]pyrimidin-2-one
CID 66555025
4-amino-1-[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl](213C,1,3-15N2)pyrimidin-2-one
CID 129010189
4-amino-1-[(2R,4R,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 6093357
4-amino-1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 11054511
4-amino-1-[(2R,3R,4S,5R)-3-amino-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 66576269
4-amino-1-[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 117072635
4-amino-1-[(4R)-3-amino-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 145393139
4-amino-1-[(3S,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 58855695

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-3-carbonitrile?
The IUPAC name of (2R,3S,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-3-carbonitrile (CID 22875357) is (2R,3S,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-3-carbonitrile.
What is the SMILES notation for (2R,3S,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-3-carbonitrile?
The canonical SMILES for (2R,3S,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-3-carbonitrile is N#C[C@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O.
What is the InChIKey of (2R,3S,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-3-carbonitrile?
The InChIKey is YSTMIXFLYTYDTI-UZRKRJFESA-N. The full InChI is InChI=1S/C10H12N4O5/c11-4-10(18)7(16)5(3-15)19-8(10)14-2-1-6(12)13-9(14)17/h1-2,5,7-8,15-16,18H,3H2,(H2,12,13,17)/t5-,7-,8-,10+/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-3-carbonitrile?
(2R,3S,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-3-carbonitrile has a molecular weight of 268.23 g/mol, XLogP of -2.67, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-3-carbonitrile is sourced from PubChem (CID 22875357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).