4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-prop-2-enoxyoxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one

C15H19N3O5 — CID 66892296

IUPAC4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-prop-2-enoxyoxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one
SMILESC=CCOC1C(O)[C@@H](CO)O[C@H]1n1cc(C#CC)c(N)nc1=O
InChIInChI=1S/C15H19N3O5/c1-3-5-9-7-18(15(21)17-13(9)16)14-12(22-6-4-2)11(20)10(8-19)23-14/h4,7,10-12,14,19-20H,2,6,8H2,1H3,(H2,16,17,21)/t10-,11?,12?,14-/m1/s1
InChIKeyWUJYAEQLALQKEI-MLCFOIATSA-N
MW321.33 g/mol
LogP-0.98
Rot. Bonds5

About 4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-prop-2-enoxyoxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one

4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-prop-2-enoxyoxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one (PubChem CID 66892296) has the molecular formula C15H19N3O5 and a molecular weight of 321.33 g/mol. Its IUPAC name is 4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-prop-2-enoxyoxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-prop-2-enoxyoxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one
PubChem CID66892296
Molecular FormulaC15H19N3O5
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Name4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-prop-2-enoxyoxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one
SMILESC=CCOC1C(O)[C@@H](CO)O[C@H]1n1cc(C#CC)c(N)nc1=O
InChIInChI=1S/C15H19N3O5/c1-3-5-9-7-18(15(21)17-13(9)16)14-12(22-6-4-2)11(20)10(8-19)23-14/h4,7,10-12,14,19-20H,2,6,8H2,1H3,(H2,16,17,21)/t10-,11?,12?,14-/m1/s1
InChIKeyWUJYAEQLALQKEI-MLCFOIATSA-N
XLogP-0.98
TPSA119.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 5-0.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one
CID 90686377
4-amino-1-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 97311787
4-amino-1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2-oxopyrimidine-5-carbaldehyde
CID 137355465
4-amino-1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylperoxyoxolan-2-yl]-5-methylpyrimidin-2-one
CID 175232169
4-amino-5-chloro-1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidin-2-one
CID 162660228
4-amino-5-fluoro-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidin-2-one
CID 67450466
4-amino-5-ethynyl-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 514805
4-amino-1-[(2R,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one
CID 57287538
1-[(2R,3S,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-prop-2-enoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 10660682
4-amino-5-[(E)-but-2-enyl]-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 70562905
4-amino-1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidin-2-one
CID 14862335
4-amino-5-chloro-1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 14308792

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-prop-2-enoxyoxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-prop-2-enoxyoxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one (CID 66892296) is 4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-prop-2-enoxyoxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-prop-2-enoxyoxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-prop-2-enoxyoxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one is C=CCOC1C(O)[C@@H](CO)O[C@H]1n1cc(C#CC)c(N)nc1=O.
What is the InChIKey of 4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-prop-2-enoxyoxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one?
The InChIKey is WUJYAEQLALQKEI-MLCFOIATSA-N. The full InChI is InChI=1S/C15H19N3O5/c1-3-5-9-7-18(15(21)17-13(9)16)14-12(22-6-4-2)11(20)10(8-19)23-14/h4,7,10-12,14,19-20H,2,6,8H2,1H3,(H2,16,17,21)/t10-,11?,12?,14-/m1/s1.
What are the key properties of 4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-prop-2-enoxyoxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one?
4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-prop-2-enoxyoxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one has a molecular weight of 321.33 g/mol, XLogP of -0.98, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-prop-2-enoxyoxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one is sourced from PubChem (CID 66892296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).