4-amino-1-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-prop-2-ynyloxolan-2-yl]pyrimidin-2-one

C12H15N3O5 — CID 46875100

IUPAC4-amino-1-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-prop-2-ynyloxolan-2-yl]pyrimidin-2-one
SMILESC#CC[C@]1(O)[C@@H](CO)OC(n2ccc(N)nc2=O)[C@@H]1O
InChIInChI=1S/C12H15N3O5/c1-2-4-12(19)7(6-16)20-10(9(12)17)15-5-3-8(13)14-11(15)18/h1,3,5,7,9-10,16-17,19H,4,6H2,(H2,13,14,18)/t7-,9+,10?,12+/m1/s1
InChIKeyAPVASZJDXKPNNI-QAIUQTKFSA-N
MW281.27 g/mol
LogP-2.17
Rot. Bonds3

About 4-amino-1-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-prop-2-ynyloxolan-2-yl]pyrimidin-2-one

4-amino-1-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-prop-2-ynyloxolan-2-yl]pyrimidin-2-one (PubChem CID 46875100) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is 4-amino-1-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-prop-2-ynyloxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-prop-2-ynyloxolan-2-yl]pyrimidin-2-one
PubChem CID46875100
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name4-amino-1-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-prop-2-ynyloxolan-2-yl]pyrimidin-2-one
SMILESC#CC[C@]1(O)[C@@H](CO)OC(n2ccc(N)nc2=O)[C@@H]1O
InChIInChI=1S/C12H15N3O5/c1-2-4-12(19)7(6-16)20-10(9(12)17)15-5-3-8(13)14-11(15)18/h1,3,5,7,9-10,16-17,19H,4,6H2,(H2,13,14,18)/t7-,9+,10?,12+/m1/s1
InChIKeyAPVASZJDXKPNNI-QAIUQTKFSA-N
XLogP-2.17
TPSA130.83 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 5-2.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-amino-1-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-prop-2-ynyloxolan-2-yl]pyrimidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-1-[(2R,3R,4S)-4-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 139195420
4-amino-1-[(2R,3S,4S,5R)-4-amino-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 67026931
4-amino-1-[(2R,3R,4S,5R)-4-ethenyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10778366
4-amino-1-[(2R,3S,4R,5R)-4-dihydroxyphosphinothioyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 175412025
[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 54322038
(2R,3R,4S,5R,6R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-4-carbonitrile
CID 56930499
4-(15N)azanyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10586353
4-amino-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 3013211
4-amino-1-[(4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71230474
4-amino-1-[(2R,3R,4S)-4-ethynyl-3,4-dihydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 5276957
4-amino-1-[(3R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 155889313
4-amino-1-[(2R,3R,4S,5R)-4-ethynyl-3,4-dihydroxy-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-yl]pyrimidin-2-one
CID 24768001

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-prop-2-ynyloxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-prop-2-ynyloxolan-2-yl]pyrimidin-2-one (CID 46875100) is 4-amino-1-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-prop-2-ynyloxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-prop-2-ynyloxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-prop-2-ynyloxolan-2-yl]pyrimidin-2-one is C#CC[C@]1(O)[C@@H](CO)OC(n2ccc(N)nc2=O)[C@@H]1O.
What is the InChIKey of 4-amino-1-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-prop-2-ynyloxolan-2-yl]pyrimidin-2-one?
The InChIKey is APVASZJDXKPNNI-QAIUQTKFSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-2-4-12(19)7(6-16)20-10(9(12)17)15-5-3-8(13)14-11(15)18/h1,3,5,7,9-10,16-17,19H,4,6H2,(H2,13,14,18)/t7-,9+,10?,12+/m1/s1.
What are the key properties of 4-amino-1-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-prop-2-ynyloxolan-2-yl]pyrimidin-2-one?
4-amino-1-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-prop-2-ynyloxolan-2-yl]pyrimidin-2-one has a molecular weight of 281.27 g/mol, XLogP of -2.17, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-prop-2-ynyloxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 46875100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).