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

C11H13N3O6 — CID 126512692

IUPAC1-[(2R,3R,4S,5R)-5-amino-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESC#C[C@]1(O)[C@H](n2ccc(=O)[nH]c2=O)O[C@](N)(CO)[C@H]1O
InChIInChI=1S/C11H13N3O6/c1-2-10(19)7(17)11(12,5-15)20-8(10)14-4-3-6(16)13-9(14)18/h1,3-4,7-8,15,17,19H,5,12H2,(H,13,16,18)/t7-,8+,10+,11+/m0/s1
InChIKeyXZSBPPOLOKCAKH-SCVMZPAESA-N
MW283.24 g/mol
LogP-3.56
Rot. Bonds2

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

1-[(2R,3R,4S,5R)-5-amino-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 126512692) has the molecular formula C11H13N3O6 and a molecular weight of 283.24 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-5-amino-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R)-5-amino-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID126512692
Molecular FormulaC11H13N3O6
Molecular Weight283.24 g/mol
Exact Mass283.08
IUPAC Name1-[(2R,3R,4S,5R)-5-amino-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESC#C[C@]1(O)[C@H](n2ccc(=O)[nH]c2=O)O[C@](N)(CO)[C@H]1O
InChIInChI=1S/C11H13N3O6/c1-2-10(19)7(17)11(12,5-15)20-8(10)14-4-3-6(16)13-9(14)18/h1,3-4,7-8,15,17,19H,5,12H2,(H,13,16,18)/t7-,8+,10+,11+/m0/s1
InChIKeyXZSBPPOLOKCAKH-SCVMZPAESA-N
XLogP-3.56
TPSA150.80 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 5-3.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,4R,5R)-3-amino-3-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 145393121
[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-oxo-phenoxyphosphanium
CID 123940169
1-[(2R,3S,4S,5R)-3-ethynyl-3,5-difluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 90251544
1-[(2R,4R)-3,3-difluoro-4-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 126723732
1-[(2R,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 59968627
1-[(3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 100972797
actinium;1-[(2R,5R)-3-bromo-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 59968636
1-(6-ethynyl-3-fluoro-2-hydroxy-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-5-yl)pyrimidine-2,4-dione
CID 123843202
[[(2S,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 118596044
1-[3-amino-3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 145393106
1-[(2R,3R,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 118019517
1-[(3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 118594350

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-5-amino-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4S,5R)-5-amino-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 126512692) is 1-[(2R,3R,4S,5R)-5-amino-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4S,5R)-5-amino-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4S,5R)-5-amino-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is C#C[C@]1(O)[C@H](n2ccc(=O)[nH]c2=O)O[C@](N)(CO)[C@H]1O.
What is the InChIKey of 1-[(2R,3R,4S,5R)-5-amino-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is XZSBPPOLOKCAKH-SCVMZPAESA-N. The full InChI is InChI=1S/C11H13N3O6/c1-2-10(19)7(17)11(12,5-15)20-8(10)14-4-3-6(16)13-9(14)18/h1,3-4,7-8,15,17,19H,5,12H2,(H,13,16,18)/t7-,8+,10+,11+/m0/s1.
What are the key properties of 1-[(2R,3R,4S,5R)-5-amino-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,3R,4S,5R)-5-amino-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 283.24 g/mol, XLogP of -3.56, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5R)-5-amino-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 126512692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).