4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-propan-2-yltriazol-1-yl)pyrimidin-2-one

C14H20N6O5 — CID 118005144

IUPAC4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-propan-2-yltriazol-1-yl)pyrimidin-2-one
SMILESCC(C)c1cn(-c2cn([C@@H]3O[C@H](CO)C(O)[C@@H]3O)c(=O)nc2N)nn1
InChIInChI=1S/C14H20N6O5/c1-6(2)7-3-20(18-17-7)8-4-19(14(24)16-12(8)15)13-11(23)10(22)9(5-21)25-13/h3-4,6,9-11,13,21-23H,5H2,1-2H3,(H2,15,16,24)/t9-,10?,11+,13-/m1/s1
InChIKeyVYUQGKLOSHICAM-JERFEKOUSA-N
MW352.35 g/mol
LogP-1.86
Rot. Bonds4

About 4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-propan-2-yltriazol-1-yl)pyrimidin-2-one

4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-propan-2-yltriazol-1-yl)pyrimidin-2-one (PubChem CID 118005144) has the molecular formula C14H20N6O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is 4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-propan-2-yltriazol-1-yl)pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-propan-2-yltriazol-1-yl)pyrimidin-2-one
PubChem CID118005144
Molecular FormulaC14H20N6O5
Molecular Weight352.35 g/mol
Exact Mass352.15
IUPAC Name4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-propan-2-yltriazol-1-yl)pyrimidin-2-one
SMILESCC(C)c1cn(-c2cn([C@@H]3O[C@H](CO)C(O)[C@@H]3O)c(=O)nc2N)nn1
InChIInChI=1S/C14H20N6O5/c1-6(2)7-3-20(18-17-7)8-4-19(14(24)16-12(8)15)13-11(23)10(22)9(5-21)25-13/h3-4,6,9-11,13,21-23H,5H2,1-2H3,(H2,15,16,24)/t9-,10?,11+,13-/m1/s1
InChIKeyVYUQGKLOSHICAM-JERFEKOUSA-N
XLogP-1.86
TPSA161.54 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.35
LogP ≤ 5-1.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Related Compounds

4-amino-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-ethyltriazol-1-yl)pyrimidin-2-one
CID 144823494
4-amino-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(1-propan-2-yltriazol-4-yl)methyl]pyrimidin-2-one
CID 163821280
4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1-propan-2-yltriazol-4-yl)pyrimidin-2-one
CID 123990345
4-amino-1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidin-2-one
CID 14862335
4-amino-5-chloro-1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 14308792
4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-methylpent-2-enyl)pyrimidin-2-one
CID 54392400
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;phosphoric acid
CID 71239319
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[3-(dimethylamino)-2-methylpropyl]pyrimidin-2-one
CID 70570326
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;trihydroxy(sulfanylidene)-λ5-phosphane
CID 121380323
4-amino-5-[(E)-but-2-enyl]-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 70562905
4-amino-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one
CID 90686377
4-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidin-2-one
CID 140676567

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-propan-2-yltriazol-1-yl)pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-propan-2-yltriazol-1-yl)pyrimidin-2-one (CID 118005144) is 4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-propan-2-yltriazol-1-yl)pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-propan-2-yltriazol-1-yl)pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-propan-2-yltriazol-1-yl)pyrimidin-2-one is CC(C)c1cn(-c2cn([C@@H]3O[C@H](CO)C(O)[C@@H]3O)c(=O)nc2N)nn1.
What is the InChIKey of 4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-propan-2-yltriazol-1-yl)pyrimidin-2-one?
The InChIKey is VYUQGKLOSHICAM-JERFEKOUSA-N. The full InChI is InChI=1S/C14H20N6O5/c1-6(2)7-3-20(18-17-7)8-4-19(14(24)16-12(8)15)13-11(23)10(22)9(5-21)25-13/h3-4,6,9-11,13,21-23H,5H2,1-2H3,(H2,15,16,24)/t9-,10?,11+,13-/m1/s1.
What are the key properties of 4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-propan-2-yltriazol-1-yl)pyrimidin-2-one?
4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-propan-2-yltriazol-1-yl)pyrimidin-2-one has a molecular weight of 352.35 g/mol, XLogP of -1.86, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-propan-2-yltriazol-1-yl)pyrimidin-2-one is sourced from PubChem (CID 118005144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).