(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile

C10H11ClN4O4 — CID 138743625

IUPAC(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile
SMILESN#C[C@]1(CO)OC[C@](Cl)(n2ccc(N)nc2=O)[C@@H]1O
InChIInChI=1S/C10H11ClN4O4/c11-10(15-2-1-6(13)14-8(15)18)5-19-9(3-12,4-16)7(10)17/h1-2,7,16-17H,4-5H2,(H2,13,14,18)/t7-,9-,10+/m1/s1
InChIKeyKBHRXHMVOLFVDF-QNSHHTMESA-N
MW286.68 g/mol
LogP-1.64
Rot. Bonds2

About (2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile

(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile (PubChem CID 138743625) has the molecular formula C10H11ClN4O4 and a molecular weight of 286.68 g/mol. Its IUPAC name is (2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile.

Molecular Properties

Compound Name(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile
PubChem CID138743625
Molecular FormulaC10H11ClN4O4
Molecular Weight286.68 g/mol
Exact Mass286.05
IUPAC Name(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile
SMILESN#C[C@]1(CO)OC[C@](Cl)(n2ccc(N)nc2=O)[C@@H]1O
InChIInChI=1S/C10H11ClN4O4/c11-10(15-2-1-6(13)14-8(15)18)5-19-9(3-12,4-16)7(10)17/h1-2,7,16-17H,4-5H2,(H2,13,14,18)/t7-,9-,10+/m1/s1
InChIKeyKBHRXHMVOLFVDF-QNSHHTMESA-N
XLogP-1.64
TPSA134.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.68
LogP ≤ 5-1.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)-4-methyloxolane-2-carbonitrile
CID 68993057
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-5-cyano-2-(fluoromethyl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 175677973
4-amino-1-[(2R,3S,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]pyrimidin-2-one
CID 154134137
4-amino-1-[(1R,3R,4R,5R)-4-hydroxy-3-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-1-yl]pyrimidin-2-one
CID 10934069
4-amino-1-[2-(hydroxymethyl)-1,4-oxathian-2-yl]pyrimidin-2-one
CID 57288708
1-[(2S,3R,4S,5R)-2-acetyl-3-deuterio-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-aminopyrimidin-2-one
CID 175757264
(2R,3S,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(1-hydroxyethyl)oxolane-2-carbonitrile
CID 70674891
(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)-5-ethynyl-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 23519644
[(4S)-4-(4-amino-2-oxopyrimidin-1-yl)-4-cyano-2,3-dihydroxycyclopenten-1-yl]methyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 165408618
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-amino-3-methylbutanoate
CID 165408791
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] (2S)-2-amino-3-methylbutanoate
CID 165408692

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile?
The IUPAC name of (2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile (CID 138743625) is (2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile.
What is the SMILES notation for (2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile?
The canonical SMILES for (2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile is N#C[C@]1(CO)OC[C@](Cl)(n2ccc(N)nc2=O)[C@@H]1O.
What is the InChIKey of (2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile?
The InChIKey is KBHRXHMVOLFVDF-QNSHHTMESA-N. The full InChI is InChI=1S/C10H11ClN4O4/c11-10(15-2-1-6(13)14-8(15)18)5-19-9(3-12,4-16)7(10)17/h1-2,7,16-17H,4-5H2,(H2,13,14,18)/t7-,9-,10+/m1/s1.
What are the key properties of (2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile?
(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile has a molecular weight of 286.68 g/mol, XLogP of -1.64, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile is sourced from PubChem (CID 138743625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).