1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[(E)-prop-1-enyl]amino]pyrimidine-2,4-dione

C12H17N3O6 — CID 141369923

IUPAC1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[(E)-prop-1-enyl]amino]pyrimidine-2,4-dione
SMILESC/C=C/Nn1c(=O)ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O
InChIInChI=1S/C12H17N3O6/c1-2-4-13-15-8(17)3-5-14(12(15)20)11-10(19)9(18)7(6-16)21-11/h2-5,7,9-11,13,16,18-19H,6H2,1H3/b4-2+/t7-,9-,10-,11-/m1/s1
InChIKeyDZDWXRIAYMIVNJ-PAQVOVIBSA-N
MW299.28 g/mol
LogP-2.30
Rot. Bonds4

About 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[(E)-prop-1-enyl]amino]pyrimidine-2,4-dione

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[(E)-prop-1-enyl]amino]pyrimidine-2,4-dione (PubChem CID 141369923) has the molecular formula C12H17N3O6 and a molecular weight of 299.28 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[(E)-prop-1-enyl]amino]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[(E)-prop-1-enyl]amino]pyrimidine-2,4-dione
PubChem CID141369923
Molecular FormulaC12H17N3O6
Molecular Weight299.28 g/mol
Exact Mass299.11
IUPAC Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[(E)-prop-1-enyl]amino]pyrimidine-2,4-dione
SMILESC/C=C/Nn1c(=O)ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O
InChIInChI=1S/C12H17N3O6/c1-2-4-13-15-8(17)3-5-14(12(15)20)11-10(19)9(18)7(6-16)21-11/h2-5,7,9-11,13,16,18-19H,6H2,1H3/b4-2+/t7-,9-,10-,11-/m1/s1
InChIKeyDZDWXRIAYMIVNJ-PAQVOVIBSA-N
XLogP-2.30
TPSA125.95 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 5-2.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-sulfanylpyrimidine-2,4-dione
CID 150353444
3-benzyl-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 46875386
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(1-phenylethyl)pyrimidine-2,4-dione
CID 10760120
1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(3-methylphenyl)methyl]pyrimidine-2,4-dione
CID 46875385
1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(4-methoxybenzoyl)pyrimidine-2,4-dione
CID 57003307
3-[(4-chlorophenyl)methyl]-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 46875366
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(2-methylphenyl)methyl]pyrimidine-2,4-dione
CID 10337796
1-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxypyridin-2-one
CID 54697114
N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]pentanamide
CID 12773994
1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(2-phenylethyl)pyrimidine-2,4-dione
CID 154007050
CID 70523066
CID 70523066
6-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazo[1,2-c]pyrimidin-5-one
CID 136808319

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[(E)-prop-1-enyl]amino]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[(E)-prop-1-enyl]amino]pyrimidine-2,4-dione (CID 141369923) is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[(E)-prop-1-enyl]amino]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[(E)-prop-1-enyl]amino]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[(E)-prop-1-enyl]amino]pyrimidine-2,4-dione is C/C=C/Nn1c(=O)ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O.
What is the InChIKey of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[(E)-prop-1-enyl]amino]pyrimidine-2,4-dione?
The InChIKey is DZDWXRIAYMIVNJ-PAQVOVIBSA-N. The full InChI is InChI=1S/C12H17N3O6/c1-2-4-13-15-8(17)3-5-14(12(15)20)11-10(19)9(18)7(6-16)21-11/h2-5,7,9-11,13,16,18-19H,6H2,1H3/b4-2+/t7-,9-,10-,11-/m1/s1.
What are the key properties of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[(E)-prop-1-enyl]amino]pyrimidine-2,4-dione?
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[(E)-prop-1-enyl]amino]pyrimidine-2,4-dione has a molecular weight of 299.28 g/mol, XLogP of -2.30, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[(E)-prop-1-enyl]amino]pyrimidine-2,4-dione is sourced from PubChem (CID 141369923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).