1-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(methylamino)pyrimidin-2-one

C11H16ClN3O4 — CID 118966291

IUPAC1-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(methylamino)pyrimidin-2-one
SMILESCNc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@]2(C)Cl)c(=O)n1
InChIInChI=1S/C11H16ClN3O4/c1-11(12)8(17)6(5-16)19-9(11)15-4-3-7(13-2)14-10(15)18/h3-4,6,8-9,16-17H,5H2,1-2H3,(H,13,14,18)/t6-,8-,9-,11-/m1/s1
InChIKeyXGVIROWEXVWNQS-PNHWDRBUSA-N
MW289.72 g/mol
LogP-0.47
Rot. Bonds3

About 1-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(methylamino)pyrimidin-2-one

1-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(methylamino)pyrimidin-2-one (PubChem CID 118966291) has the molecular formula C11H16ClN3O4 and a molecular weight of 289.72 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(methylamino)pyrimidin-2-one.

Molecular Properties

Compound Name1-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(methylamino)pyrimidin-2-one
PubChem CID118966291
Molecular FormulaC11H16ClN3O4
Molecular Weight289.72 g/mol
Exact Mass289.08
IUPAC Name1-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(methylamino)pyrimidin-2-one
SMILESCNc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@]2(C)Cl)c(=O)n1
InChIInChI=1S/C11H16ClN3O4/c1-11(12)8(17)6(5-16)19-9(11)15-4-3-7(13-2)14-10(15)18/h3-4,6,8-9,16-17H,5H2,1-2H3,(H,13,14,18)/t6-,8-,9-,11-/m1/s1
InChIKeyXGVIROWEXVWNQS-PNHWDRBUSA-N
XLogP-0.47
TPSA96.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.72
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(methylamino)pyrimidin-2-one
CID 174299087
1-[(2R,3R,4R,5R)-3-chloro-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one
CID 141473247
1-[(2R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(methylamino)pyrimidin-2-one
CID 122450152
1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(propan-2-ylamino)pyrimidin-2-one
CID 126624703
1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(phenylmethoxyamino)pyrimidin-2-one
CID 86729989
N-[1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 124585544
4-(butoxyamino)-1-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 90137137
N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide
CID 155928654
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-[(2R,3R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one;1-[(2R,3R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one;hydroxylamine;methane;hydrochloride
CID 159956705
N-[1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]pentanamide
CID 90349168
N-[1-[(2R,3S,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]butanamide
CID 172624531

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(methylamino)pyrimidin-2-one?
The IUPAC name of 1-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(methylamino)pyrimidin-2-one (CID 118966291) is 1-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(methylamino)pyrimidin-2-one.
What is the SMILES notation for 1-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(methylamino)pyrimidin-2-one?
The canonical SMILES for 1-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(methylamino)pyrimidin-2-one is CNc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@]2(C)Cl)c(=O)n1.
What is the InChIKey of 1-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(methylamino)pyrimidin-2-one?
The InChIKey is XGVIROWEXVWNQS-PNHWDRBUSA-N. The full InChI is InChI=1S/C11H16ClN3O4/c1-11(12)8(17)6(5-16)19-9(11)15-4-3-7(13-2)14-10(15)18/h3-4,6,8-9,16-17H,5H2,1-2H3,(H,13,14,18)/t6-,8-,9-,11-/m1/s1.
What are the key properties of 1-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(methylamino)pyrimidin-2-one?
1-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(methylamino)pyrimidin-2-one has a molecular weight of 289.72 g/mol, XLogP of -0.47, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(methylamino)pyrimidin-2-one is sourced from PubChem (CID 118966291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).