1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(3-methoxy-2-methyloxiran-2-yl)oxolan-2-yl]pyrimidine-2,4-dione

C12H16N2O7 — CID 87169976

IUPAC1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(3-methoxy-2-methyloxiran-2-yl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESCOC1OC1(C)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H16N2O7/c1-12(10(19-2)21-12)8-6(16)7(17)9(20-8)14-4-3-5(15)13-11(14)18/h3-4,6-10,16-17H,1-2H3,(H,13,15,18)/t6-,7+,8-,9+,10?,12?/m0/s1
InChIKeyZBRADZHISICPGT-OYEQKBJRSA-N
MW300.27 g/mol
LogP-2.08
Rot. Bonds3

About 1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(3-methoxy-2-methyloxiran-2-yl)oxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(3-methoxy-2-methyloxiran-2-yl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 87169976) has the molecular formula C12H16N2O7 and a molecular weight of 300.27 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(3-methoxy-2-methyloxiran-2-yl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(3-methoxy-2-methyloxiran-2-yl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID87169976
Molecular FormulaC12H16N2O7
Molecular Weight300.27 g/mol
Exact Mass300.10
IUPAC Name1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(3-methoxy-2-methyloxiran-2-yl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESCOC1OC1(C)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H16N2O7/c1-12(10(19-2)21-12)8-6(16)7(17)9(20-8)14-4-3-5(15)13-11(14)18/h3-4,6-10,16-17H,1-2H3,(H,13,15,18)/t6-,7+,8-,9+,10?,12?/m0/s1
InChIKeyZBRADZHISICPGT-OYEQKBJRSA-N
XLogP-2.08
TPSA126.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 5-2.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-[(2S,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 57120564
1-[(2S,5S)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57303965
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 68666642
1-[(2S,4R,5R)-5-ethyl-3-hydroxy-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 173465356
1-[(2R,3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 15333745
1-[(2R,5R)-5-ethyl-3-hydroxy-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 70658640
1-[(2R,5R)-4-hydroxy-3-methoxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 70956068
1-[(2S,5S)-4-hydroxy-3-methoxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 69009867
1-[(2R,4S,5R)-4-hydroxy-3-methoxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 70953345
1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 162263889
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4)pyrimidine-2,4-dione
CID 171037880
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6029

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(3-methoxy-2-methyloxiran-2-yl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(3-methoxy-2-methyloxiran-2-yl)oxolan-2-yl]pyrimidine-2,4-dione (CID 87169976) is 1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(3-methoxy-2-methyloxiran-2-yl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(3-methoxy-2-methyloxiran-2-yl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(3-methoxy-2-methyloxiran-2-yl)oxolan-2-yl]pyrimidine-2,4-dione is COC1OC1(C)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.
What is the InChIKey of 1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(3-methoxy-2-methyloxiran-2-yl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is ZBRADZHISICPGT-OYEQKBJRSA-N. The full InChI is InChI=1S/C12H16N2O7/c1-12(10(19-2)21-12)8-6(16)7(17)9(20-8)14-4-3-5(15)13-11(14)18/h3-4,6-10,16-17H,1-2H3,(H,13,15,18)/t6-,7+,8-,9+,10?,12?/m0/s1.
What are the key properties of 1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(3-methoxy-2-methyloxiran-2-yl)oxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(3-methoxy-2-methyloxiran-2-yl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 300.27 g/mol, XLogP of -2.08, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(3-methoxy-2-methyloxiran-2-yl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 87169976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).