6-amino-3-[(2R,3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1,6-dihydropyrimidin-2-one

C12H17N3O5 — CID 118012836

IUPAC6-amino-3-[(2R,3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1,6-dihydropyrimidin-2-one
SMILESC#C[C@]1(CO)O[C@@H](N2C=CC(N)NC2=O)[C@](C)(O)[C@@H]1O
InChIInChI=1S/C12H17N3O5/c1-3-12(6-16)8(17)11(2,19)9(20-12)15-5-4-7(13)14-10(15)18/h1,4-5,7-9,16-17,19H,6,13H2,2H3,(H,14,18)/t7?,8-,9+,11+,12+/m0/s1
InChIKeyONWQSZWDIKJUBO-ITNXPHTESA-N
MW283.28 g/mol
LogP-2.36
Rot. Bonds2

About 6-amino-3-[(2R,3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1,6-dihydropyrimidin-2-one

6-amino-3-[(2R,3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1,6-dihydropyrimidin-2-one (PubChem CID 118012836) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is 6-amino-3-[(2R,3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1,6-dihydropyrimidin-2-one.

Molecular Properties

Compound Name6-amino-3-[(2R,3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1,6-dihydropyrimidin-2-one
PubChem CID118012836
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name6-amino-3-[(2R,3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1,6-dihydropyrimidin-2-one
SMILESC#C[C@]1(CO)O[C@@H](N2C=CC(N)NC2=O)[C@](C)(O)[C@@H]1O
InChIInChI=1S/C12H17N3O5/c1-3-12(6-16)8(17)11(2,19)9(20-12)15-5-4-7(13)14-10(15)18/h1,4-5,7-9,16-17,19H,6,13H2,2H3,(H,14,18)/t7?,8-,9+,11+,12+/m0/s1
InChIKeyONWQSZWDIKJUBO-ITNXPHTESA-N
XLogP-2.36
TPSA128.28 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 5-2.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-[(2R,3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1,6-dihydropyrimidin-2-one?
The IUPAC name of 6-amino-3-[(2R,3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1,6-dihydropyrimidin-2-one (CID 118012836) is 6-amino-3-[(2R,3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1,6-dihydropyrimidin-2-one.
What is the SMILES notation for 6-amino-3-[(2R,3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1,6-dihydropyrimidin-2-one?
The canonical SMILES for 6-amino-3-[(2R,3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1,6-dihydropyrimidin-2-one is C#C[C@]1(CO)O[C@@H](N2C=CC(N)NC2=O)[C@](C)(O)[C@@H]1O.
What is the InChIKey of 6-amino-3-[(2R,3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1,6-dihydropyrimidin-2-one?
The InChIKey is ONWQSZWDIKJUBO-ITNXPHTESA-N. The full InChI is InChI=1S/C12H17N3O5/c1-3-12(6-16)8(17)11(2,19)9(20-12)15-5-4-7(13)14-10(15)18/h1,4-5,7-9,16-17,19H,6,13H2,2H3,(H,14,18)/t7?,8-,9+,11+,12+/m0/s1.
What are the key properties of 6-amino-3-[(2R,3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1,6-dihydropyrimidin-2-one?
6-amino-3-[(2R,3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1,6-dihydropyrimidin-2-one has a molecular weight of 283.28 g/mol, XLogP of -2.36, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-[(2R,3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1,6-dihydropyrimidin-2-one is sourced from PubChem (CID 118012836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).