4-amino-1-[(2S,4S,5R)-2,4-diacetyl-4-hydroxy-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]pyrimidin-2-one

C14H17N3O6 — CID 70365622

IUPAC4-amino-1-[(2S,4S,5R)-2,4-diacetyl-4-hydroxy-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]pyrimidin-2-one
SMILESC=C1[C@@](O)(C(C)=O)[C@@H](CO)O[C@@]1(C(C)=O)n1ccc(N)nc1=O
InChIInChI=1S/C14H17N3O6/c1-7-13(22,8(2)19)10(6-18)23-14(7,9(3)20)17-5-4-11(15)16-12(17)21/h4-5,10,18,22H,1,6H2,2-3H3,(H2,15,16,21)/t10-,13-,14+/m1/s1
InChIKeyQAAVYTTXVLELQS-HONMWMINSA-N
MW323.31 g/mol
LogP-1.67
Rot. Bonds4

About 4-amino-1-[(2S,4S,5R)-2,4-diacetyl-4-hydroxy-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2S,4S,5R)-2,4-diacetyl-4-hydroxy-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]pyrimidin-2-one (PubChem CID 70365622) has the molecular formula C14H17N3O6 and a molecular weight of 323.31 g/mol. Its IUPAC name is 4-amino-1-[(2S,4S,5R)-2,4-diacetyl-4-hydroxy-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2S,4S,5R)-2,4-diacetyl-4-hydroxy-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]pyrimidin-2-one
PubChem CID70365622
Molecular FormulaC14H17N3O6
Molecular Weight323.31 g/mol
Exact Mass323.11
IUPAC Name4-amino-1-[(2S,4S,5R)-2,4-diacetyl-4-hydroxy-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]pyrimidin-2-one
SMILESC=C1[C@@](O)(C(C)=O)[C@@H](CO)O[C@@]1(C(C)=O)n1ccc(N)nc1=O
InChIInChI=1S/C14H17N3O6/c1-7-13(22,8(2)19)10(6-18)23-14(7,9(3)20)17-5-4-11(15)16-12(17)21/h4-5,10,18,22H,1,6H2,2-3H3,(H2,15,16,21)/t10-,13-,14+/m1/s1
InChIKeyQAAVYTTXVLELQS-HONMWMINSA-N
XLogP-1.67
TPSA144.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 5-1.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S,3R,4S,5R)-2-acetyl-3-deuterio-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-aminopyrimidin-2-one
CID 175757264
4-amino-1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2,3-dimethyloxolan-2-yl]pyrimidin-2-one
CID 66824648
1-[(2S,3R,4R,5R)-2-acetyl-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-4-aminopyrimidin-2-one
CID 170162870
4-amino-1-[(2S,3R,4S,5R)-4-amino-2-benzoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 67027078
4-amino-1-[(2R,3S,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]pyrimidin-2-one
CID 154134137
4-amino-1-[(2R,5S)-2-(hydroxymethyl)-5-methyl-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 118718719
4-amino-1-[(2R,3R,4S)-4-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 139195420
4-amino-1-[(1R,3R,4R,5R)-4-hydroxy-3-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-1-yl]pyrimidin-2-one
CID 10934069
4-amino-1-[(2S,3R,4R,5R)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-pentyloxolan-2-yl]pyrimidin-2-one
CID 174545877
4-amino-1-[(2S,3R,4S,5R)-2-(3,5-dimethylbenzoyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 142660888
[(2S,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy hypobromite
CID 150136971
1-[5-acetyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-aminopyrimidin-2-one
CID 22677602

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2S,4S,5R)-2,4-diacetyl-4-hydroxy-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2S,4S,5R)-2,4-diacetyl-4-hydroxy-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]pyrimidin-2-one (CID 70365622) is 4-amino-1-[(2S,4S,5R)-2,4-diacetyl-4-hydroxy-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2S,4S,5R)-2,4-diacetyl-4-hydroxy-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2S,4S,5R)-2,4-diacetyl-4-hydroxy-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]pyrimidin-2-one is C=C1[C@@](O)(C(C)=O)[C@@H](CO)O[C@@]1(C(C)=O)n1ccc(N)nc1=O.
What is the InChIKey of 4-amino-1-[(2S,4S,5R)-2,4-diacetyl-4-hydroxy-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]pyrimidin-2-one?
The InChIKey is QAAVYTTXVLELQS-HONMWMINSA-N. The full InChI is InChI=1S/C14H17N3O6/c1-7-13(22,8(2)19)10(6-18)23-14(7,9(3)20)17-5-4-11(15)16-12(17)21/h4-5,10,18,22H,1,6H2,2-3H3,(H2,15,16,21)/t10-,13-,14+/m1/s1.
What are the key properties of 4-amino-1-[(2S,4S,5R)-2,4-diacetyl-4-hydroxy-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]pyrimidin-2-one?
4-amino-1-[(2S,4S,5R)-2,4-diacetyl-4-hydroxy-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]pyrimidin-2-one has a molecular weight of 323.31 g/mol, XLogP of -1.67, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2S,4S,5R)-2,4-diacetyl-4-hydroxy-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 70365622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).