4-amino-1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-propyloxolan-2-yl]pyrimidin-2-one

C12H19N3O4 — CID 90663534

IUPAC4-amino-1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-propyloxolan-2-yl]pyrimidin-2-one
SMILESCCC[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O
InChIInChI=1S/C12H19N3O4/c1-2-3-7-10(17)8(6-16)19-11(7)15-5-4-9(13)14-12(15)18/h4-5,7-8,10-11,16-17H,2-3,6H2,1H3,(H2,13,14,18)/t7-,8-,10+,11-/m1/s1
InChIKeyOROXDJUJDHDRMK-DEKFOEGESA-N
MW269.30 g/mol
LogP-0.51
Rot. Bonds4

About 4-amino-1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-propyloxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-propyloxolan-2-yl]pyrimidin-2-one (PubChem CID 90663534) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is 4-amino-1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-propyloxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-propyloxolan-2-yl]pyrimidin-2-one
PubChem CID90663534
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name4-amino-1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-propyloxolan-2-yl]pyrimidin-2-one
SMILESCCC[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O
InChIInChI=1S/C12H19N3O4/c1-2-3-7-10(17)8(6-16)19-11(7)15-5-4-9(13)14-12(15)18/h4-5,7-8,10-11,16-17H,2-3,6H2,1H3,(H2,13,14,18)/t7-,8-,10+,11-/m1/s1
InChIKeyOROXDJUJDHDRMK-DEKFOEGESA-N
XLogP-0.51
TPSA110.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 5-0.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-propyloxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-propyloxolan-2-yl]pyrimidin-2-one (CID 90663534) is 4-amino-1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-propyloxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-propyloxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-propyloxolan-2-yl]pyrimidin-2-one is CCC[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O.
What is the InChIKey of 4-amino-1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-propyloxolan-2-yl]pyrimidin-2-one?
The InChIKey is OROXDJUJDHDRMK-DEKFOEGESA-N. The full InChI is InChI=1S/C12H19N3O4/c1-2-3-7-10(17)8(6-16)19-11(7)15-5-4-9(13)14-12(15)18/h4-5,7-8,10-11,16-17H,2-3,6H2,1H3,(H2,13,14,18)/t7-,8-,10+,11-/m1/s1.
What are the key properties of 4-amino-1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-propyloxolan-2-yl]pyrimidin-2-one?
4-amino-1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-propyloxolan-2-yl]pyrimidin-2-one has a molecular weight of 269.30 g/mol, XLogP of -0.51, 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,5R)-4-hydroxy-5-(hydroxymethyl)-3-propyloxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 90663534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).