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

C12H17N3O5 — CID 143010666

IUPAC4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)-3-prop-1-enyloxolan-2-yl]pyrimidin-2-one
SMILESCC=CC1(O)C(O)C(CO)OC1n1ccc(N)nc1=O
InChIInChI=1S/C12H17N3O5/c1-2-4-12(19)9(17)7(6-16)20-10(12)15-5-3-8(13)14-11(15)18/h2-5,7,9-10,16-17,19H,6H2,1H3,(H2,13,14,18)
InChIKeyMGAYELHUERCAKL-UHFFFAOYSA-N
MW283.28 g/mol
LogP-1.62
Rot. Bonds3

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

4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)-3-prop-1-enyloxolan-2-yl]pyrimidin-2-one (PubChem CID 143010666) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is 4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)-3-prop-1-enyloxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)-3-prop-1-enyloxolan-2-yl]pyrimidin-2-one
PubChem CID143010666
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)-3-prop-1-enyloxolan-2-yl]pyrimidin-2-one
SMILESCC=CC1(O)C(O)C(CO)OC1n1ccc(N)nc1=O
InChIInChI=1S/C12H17N3O5/c1-2-4-12(19)9(17)7(6-16)20-10(12)15-5-3-8(13)14-11(15)18/h2-5,7,9-10,16-17,19H,6H2,1H3,(H2,13,14,18)
InChIKeyMGAYELHUERCAKL-UHFFFAOYSA-N
XLogP-1.62
TPSA130.83 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 5-1.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-propa-1,2-dienyloxolan-2-yl]pyrimidin-2-one
CID 66555025
4-amino-1-[(2R,4R,5R)-3,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 54511500
4-amino-1-[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl](213C,1,3-15N2)pyrimidin-2-one
CID 129010189
4-amino-1-[(2R,4R,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 6093357
4-amino-1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 11054511
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-[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 117072635
4-amino-1-[(2R,3R,4S,5R)-4-deuterio-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 162649490
4-amino-1-[(2R,3R,4R,5R)-3-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 24885222
4-amino-1-[(3S,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 58855695
potassium;4-amino-1-[(4S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;carbanide
CID 156727396
4-amino-1-[(3R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 155889313

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)-3-prop-1-enyloxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)-3-prop-1-enyloxolan-2-yl]pyrimidin-2-one (CID 143010666) is 4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)-3-prop-1-enyloxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)-3-prop-1-enyloxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)-3-prop-1-enyloxolan-2-yl]pyrimidin-2-one is CC=CC1(O)C(O)C(CO)OC1n1ccc(N)nc1=O.
What is the InChIKey of 4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)-3-prop-1-enyloxolan-2-yl]pyrimidin-2-one?
The InChIKey is MGAYELHUERCAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-2-4-12(19)9(17)7(6-16)20-10(12)15-5-3-8(13)14-11(15)18/h2-5,7,9-10,16-17,19H,6H2,1H3,(H2,13,14,18).
What are the key properties of 4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)-3-prop-1-enyloxolan-2-yl]pyrimidin-2-one?
4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)-3-prop-1-enyloxolan-2-yl]pyrimidin-2-one has a molecular weight of 283.28 g/mol, XLogP of -1.62, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)-3-prop-1-enyloxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 143010666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).