4-amino-1-[(2R,3R,4S)-3,4-bis(hydroxymethyl)oxetan-2-yl]-5-(2-chloroethenyl)pyrimidin-2-one

C11H14ClN3O4 — CID 57076811

IUPAC4-amino-1-[(2R,3R,4S)-3,4-bis(hydroxymethyl)oxetan-2-yl]-5-(2-chloroethenyl)pyrimidin-2-one
SMILESNc1nc(=O)n([C@@H]2O[C@H](CO)[C@H]2CO)cc1C=CCl
InChIInChI=1S/C11H14ClN3O4/c12-2-1-6-3-15(11(18)14-9(6)13)10-7(4-16)8(5-17)19-10/h1-3,7-8,10,16-17H,4-5H2,(H2,13,14,18)/t7-,8-,10-/m1/s1
InChIKeySODAFHLMTSCGGA-NQMVMOMDSA-N
MW287.70 g/mol
LogP-0.47
Rot. Bonds4

About 4-amino-1-[(2R,3R,4S)-3,4-bis(hydroxymethyl)oxetan-2-yl]-5-(2-chloroethenyl)pyrimidin-2-one

4-amino-1-[(2R,3R,4S)-3,4-bis(hydroxymethyl)oxetan-2-yl]-5-(2-chloroethenyl)pyrimidin-2-one (PubChem CID 57076811) has the molecular formula C11H14ClN3O4 and a molecular weight of 287.70 g/mol. Its IUPAC name is 4-amino-1-[(2R,3R,4S)-3,4-bis(hydroxymethyl)oxetan-2-yl]-5-(2-chloroethenyl)pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,3R,4S)-3,4-bis(hydroxymethyl)oxetan-2-yl]-5-(2-chloroethenyl)pyrimidin-2-one
PubChem CID57076811
Molecular FormulaC11H14ClN3O4
Molecular Weight287.70 g/mol
Exact Mass287.07
IUPAC Name4-amino-1-[(2R,3R,4S)-3,4-bis(hydroxymethyl)oxetan-2-yl]-5-(2-chloroethenyl)pyrimidin-2-one
SMILESNc1nc(=O)n([C@@H]2O[C@H](CO)[C@H]2CO)cc1C=CCl
InChIInChI=1S/C11H14ClN3O4/c12-2-1-6-3-15(11(18)14-9(6)13)10-7(4-16)8(5-17)19-10/h1-3,7-8,10,16-17H,4-5H2,(H2,13,14,18)/t7-,8-,10-/m1/s1
InChIKeySODAFHLMTSCGGA-NQMVMOMDSA-N
XLogP-0.47
TPSA110.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.70
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-5-(2-chloroethenyl)-1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 87921528
4-amino-1-[(2R,3R,4S)-3,4-bis(hydroxymethyl)oxetan-2-yl]-5-bromopyrimidin-2-one
CID 57305271
4-amino-5-[(E)-2-fluoroethenyl]-1-[3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidin-2-one
CID 142274832
4-amino-1-[3,4-bis(fluoromethylidene)-5-(hydroxymethyl)oxolan-2-yl]-5-(2-chloroethenyl)pyrimidin-2-one
CID 72638280
4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-iodoethenyl)pyrimidin-2-one
CID 91372645
4-amino-5-but-1-enyl-1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 91349371
methyl 3-[4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoate
CID 54077597
4-amino-1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2-oxopyrimidine-5-carbaldehyde
CID 137355465
4-amino-5-chloro-1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 14308792
(E)-3-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid
CID 70524359
4-amino-5-[(E)-prop-1-enyl]-1-[3,3,4-trifluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 142274796
4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-3-oxobut-1-enyl]pyrimidin-2-one
CID 70564122

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3R,4S)-3,4-bis(hydroxymethyl)oxetan-2-yl]-5-(2-chloroethenyl)pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,3R,4S)-3,4-bis(hydroxymethyl)oxetan-2-yl]-5-(2-chloroethenyl)pyrimidin-2-one (CID 57076811) is 4-amino-1-[(2R,3R,4S)-3,4-bis(hydroxymethyl)oxetan-2-yl]-5-(2-chloroethenyl)pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,3R,4S)-3,4-bis(hydroxymethyl)oxetan-2-yl]-5-(2-chloroethenyl)pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,3R,4S)-3,4-bis(hydroxymethyl)oxetan-2-yl]-5-(2-chloroethenyl)pyrimidin-2-one is Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@H]2CO)cc1C=CCl.
What is the InChIKey of 4-amino-1-[(2R,3R,4S)-3,4-bis(hydroxymethyl)oxetan-2-yl]-5-(2-chloroethenyl)pyrimidin-2-one?
The InChIKey is SODAFHLMTSCGGA-NQMVMOMDSA-N. The full InChI is InChI=1S/C11H14ClN3O4/c12-2-1-6-3-15(11(18)14-9(6)13)10-7(4-16)8(5-17)19-10/h1-3,7-8,10,16-17H,4-5H2,(H2,13,14,18)/t7-,8-,10-/m1/s1.
What are the key properties of 4-amino-1-[(2R,3R,4S)-3,4-bis(hydroxymethyl)oxetan-2-yl]-5-(2-chloroethenyl)pyrimidin-2-one?
4-amino-1-[(2R,3R,4S)-3,4-bis(hydroxymethyl)oxetan-2-yl]-5-(2-chloroethenyl)pyrimidin-2-one has a molecular weight of 287.70 g/mol, XLogP of -0.47, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,3R,4S)-3,4-bis(hydroxymethyl)oxetan-2-yl]-5-(2-chloroethenyl)pyrimidin-2-one is sourced from PubChem (CID 57076811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).