1-[(2R,4R,5R)-3-amino-3-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

C11H13N3O5 — CID 145393121

IUPAC1-[(2R,4R,5R)-3-amino-3-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESC#CC1(N)[C@@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C11H13N3O5/c1-2-11(12)8(17)6(5-15)19-9(11)14-4-3-7(16)13-10(14)18/h1,3-4,6,8-9,15,17H,5,12H2,(H,13,16,18)/t6-,8+,9-,11?/m1/s1
InChIKeyKGVDRZBBIQNMOS-MNYIIIIRSA-N
MW267.24 g/mol
LogP-2.88
Rot. Bonds2

About 1-[(2R,4R,5R)-3-amino-3-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,4R,5R)-3-amino-3-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 145393121) has the molecular formula C11H13N3O5 and a molecular weight of 267.24 g/mol. Its IUPAC name is 1-[(2R,4R,5R)-3-amino-3-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4R,5R)-3-amino-3-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID145393121
Molecular FormulaC11H13N3O5
Molecular Weight267.24 g/mol
Exact Mass267.09
IUPAC Name1-[(2R,4R,5R)-3-amino-3-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESC#CC1(N)[C@@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C11H13N3O5/c1-2-11(12)8(17)6(5-15)19-9(11)14-4-3-7(16)13-10(14)18/h1,3-4,6,8-9,15,17H,5,12H2,(H,13,16,18)/t6-,8+,9-,11?/m1/s1
InChIKeyKGVDRZBBIQNMOS-MNYIIIIRSA-N
XLogP-2.88
TPSA130.57 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 5-2.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[3-amino-3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 145393106
1-[(2R,3R,5R)-3-amino-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 167374826
1-[(2R,4R,5R)-3,3-dibromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 126618154
1-[(4R)-3,3-dichloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 130383609
1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrimidine-2,4-dione
CID 134454244
1-[(2R,4R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 129150342
1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(113C)methyloxolan-2-yl]pyrimidine-2,4-dione
CID 134258297
1-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 58455422
1-[(2R,3S,5R)-3-bromo-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 130322404
1-[(4R,6R)-2,2-difluoro-7-hydroxy-6-(hydroxymethyl)-5-oxaspiro[2.4]heptan-4-yl]pyrimidine-2,4-dione
CID 162571960
1-[3,4-dihydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]pyrimidine-2,4-dione
CID 123930916
1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid
CID 146404049

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R,5R)-3-amino-3-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4R,5R)-3-amino-3-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 145393121) is 1-[(2R,4R,5R)-3-amino-3-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4R,5R)-3-amino-3-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4R,5R)-3-amino-3-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is C#CC1(N)[C@@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,4R,5R)-3-amino-3-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is KGVDRZBBIQNMOS-MNYIIIIRSA-N. The full InChI is InChI=1S/C11H13N3O5/c1-2-11(12)8(17)6(5-15)19-9(11)14-4-3-7(16)13-10(14)18/h1,3-4,6,8-9,15,17H,5,12H2,(H,13,16,18)/t6-,8+,9-,11?/m1/s1.
What are the key properties of 1-[(2R,4R,5R)-3-amino-3-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,4R,5R)-3-amino-3-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 267.24 g/mol, XLogP of -2.88, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4R,5R)-3-amino-3-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 145393121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).