4-amino-8-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)-4-methylideneoxolan-2-yl]pyrido[2,3-d]pyrimidin-5-one

C13H14N4O4 — CID 10732221

IUPAC4-amino-8-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)-4-methylideneoxolan-2-yl]pyrido[2,3-d]pyrimidin-5-one
SMILESC=C1[C@@H](O)[C@H](n2ccc(=O)c3c(N)ncnc32)O[C@@H]1CO
InChIInChI=1S/C13H14N4O4/c1-6-8(4-18)21-13(10(6)20)17-3-2-7(19)9-11(14)15-5-16-12(9)17/h2-3,5,8,10,13,18,20H,1,4H2,(H2,14,15,16)/t8-,10-,13-/m1/s1
InChIKeyDUFWKOZCDLTTPQ-ZDSQKVDBSA-N
MW290.28 g/mol
LogP-0.82
Rot. Bonds2

About 4-amino-8-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)-4-methylideneoxolan-2-yl]pyrido[2,3-d]pyrimidin-5-one

4-amino-8-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)-4-methylideneoxolan-2-yl]pyrido[2,3-d]pyrimidin-5-one (PubChem CID 10732221) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is 4-amino-8-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)-4-methylideneoxolan-2-yl]pyrido[2,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-amino-8-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)-4-methylideneoxolan-2-yl]pyrido[2,3-d]pyrimidin-5-one
PubChem CID10732221
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name4-amino-8-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)-4-methylideneoxolan-2-yl]pyrido[2,3-d]pyrimidin-5-one
SMILESC=C1[C@@H](O)[C@H](n2ccc(=O)c3c(N)ncnc32)O[C@@H]1CO
InChIInChI=1S/C13H14N4O4/c1-6-8(4-18)21-13(10(6)20)17-3-2-7(19)9-11(14)15-5-16-12(9)17/h2-3,5,8,10,13,18,20H,1,4H2,(H2,14,15,16)/t8-,10-,13-/m1/s1
InChIKeyDUFWKOZCDLTTPQ-ZDSQKVDBSA-N
XLogP-0.82
TPSA123.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 5-0.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-amino-8-[5-(hydroxymethyl)-3-methylideneoxolan-2-yl]pyrido[2,3-d]pyrimidin-5-one
CID 23541585
4-amino-8-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]pyrido[2,3-d]pyrimidin-5-one
CID 10494993
5-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-naphthyridin-4-one
CID 23541591
(2R,3R,4R,5S,6S,7R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-(hydroxymethyl)oxepane-3,4,5,6-tetrol
CID 71171797
(2R,3R,5S)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 129361405
(2S,3R,5S)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 6479816
(2R,5R)-5-(4-amino-5-ethenylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 177120509
4-amino-1-[(2S,3S,5R)-5-(hydroxymethyl)-3-methyl-4-methylideneoxolan-2-yl]pyrimidin-2-one
CID 53250463
4-amino-1-[(2S,3S,5R)-3-fluoro-5-(hydroxymethyl)-4-methylideneoxolan-2-yl]pyrimidin-2-one
CID 53250459
4-amino-8-[(4S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 142827493
(2R,3S,5S)-5-[4-amino-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 54435537
(2S,3R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154810042

Frequently Asked Questions

What is the IUPAC name of 4-amino-8-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)-4-methylideneoxolan-2-yl]pyrido[2,3-d]pyrimidin-5-one?
The IUPAC name of 4-amino-8-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)-4-methylideneoxolan-2-yl]pyrido[2,3-d]pyrimidin-5-one (CID 10732221) is 4-amino-8-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)-4-methylideneoxolan-2-yl]pyrido[2,3-d]pyrimidin-5-one.
What is the SMILES notation for 4-amino-8-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)-4-methylideneoxolan-2-yl]pyrido[2,3-d]pyrimidin-5-one?
The canonical SMILES for 4-amino-8-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)-4-methylideneoxolan-2-yl]pyrido[2,3-d]pyrimidin-5-one is C=C1[C@@H](O)[C@H](n2ccc(=O)c3c(N)ncnc32)O[C@@H]1CO.
What is the InChIKey of 4-amino-8-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)-4-methylideneoxolan-2-yl]pyrido[2,3-d]pyrimidin-5-one?
The InChIKey is DUFWKOZCDLTTPQ-ZDSQKVDBSA-N. The full InChI is InChI=1S/C13H14N4O4/c1-6-8(4-18)21-13(10(6)20)17-3-2-7(19)9-11(14)15-5-16-12(9)17/h2-3,5,8,10,13,18,20H,1,4H2,(H2,14,15,16)/t8-,10-,13-/m1/s1.
What are the key properties of 4-amino-8-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)-4-methylideneoxolan-2-yl]pyrido[2,3-d]pyrimidin-5-one?
4-amino-8-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)-4-methylideneoxolan-2-yl]pyrido[2,3-d]pyrimidin-5-one has a molecular weight of 290.28 g/mol, XLogP of -0.82, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-8-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)-4-methylideneoxolan-2-yl]pyrido[2,3-d]pyrimidin-5-one is sourced from PubChem (CID 10732221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).