4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidin-2-one;4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

C18H25IN6O8 — CID 159747826

IUPAC4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidin-2-one;4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESNc1ccn([C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)n1.Nc1nc(=O)n([C@H]2C[C@@H](O)[C@@H](CO)O2)cc1I
InChIInChI=1S/C9H12IN3O4.C9H13N3O4/c10-4-2-13(9(16)12-8(4)11)7-1-5(15)6(3-14)17-7;10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h2,5-7,14-15H,1,3H2,(H2,11,12,16);1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6-,7-;5-,6-,8-/m11/s1
InChIKeyNDGQKUSLTTYFQO-SEGQEUIRSA-N
MW580.34 g/mol
LogP-2.46
Rot. Bonds4

About 4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidin-2-one;4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidin-2-one;4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (PubChem CID 159747826) has the molecular formula C18H25IN6O8 and a molecular weight of 580.34 g/mol. Its IUPAC name is 4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidin-2-one;4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidin-2-one;4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
PubChem CID159747826
Molecular FormulaC18H25IN6O8
Molecular Weight580.34 g/mol
Exact Mass580.08
IUPAC Name4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidin-2-one;4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESNc1ccn([C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)n1.Nc1nc(=O)n([C@H]2C[C@@H](O)[C@@H](CO)O2)cc1I
InChIInChI=1S/C9H12IN3O4.C9H13N3O4/c10-4-2-13(9(16)12-8(4)11)7-1-5(15)6(3-14)17-7;10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h2,5-7,14-15H,1,3H2,(H2,11,12,16);1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6-,7-;5-,6-,8-/m11/s1
InChIKeyNDGQKUSLTTYFQO-SEGQEUIRSA-N
XLogP-2.46
TPSA221.20 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500580.34
LogP ≤ 5-2.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidin-2-one;4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one with MolForge

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Related Compounds

4-(15N)azanyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4,1,3-15N2)pyrimidin-2-one
CID 123353107
4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 1223201
bis(4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one);aminophosphonous acid
CID 67722421
4-amino-1-[(2R,4S,5R)-5-(aminomethyl)-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 14133066
4-amino-1-[(2S,5S)-5-ethyl-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 59015693
4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;2,3,4,5-tetrahydroxypentanal
CID 174819905
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl hypobromite
CID 57150003
4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;ethane
CID 144939654
4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-phenylpyrimidin-2-one
CID 5274196
4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidine-5-carboxylic acid
CID 23112726
2-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]acetic acid
CID 54053326
4-amino-1-[5-(hydroxymethyl)-4-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 59552995

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidin-2-one;4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidin-2-one;4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (CID 159747826) is 4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidin-2-one;4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidin-2-one;4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidin-2-one;4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is Nc1ccn([C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)n1.Nc1nc(=O)n([C@H]2C[C@@H](O)[C@@H](CO)O2)cc1I.
What is the InChIKey of 4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidin-2-one;4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The InChIKey is NDGQKUSLTTYFQO-SEGQEUIRSA-N. The full InChI is InChI=1S/C9H12IN3O4.C9H13N3O4/c10-4-2-13(9(16)12-8(4)11)7-1-5(15)6(3-14)17-7;10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h2,5-7,14-15H,1,3H2,(H2,11,12,16);1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6-,7-;5-,6-,8-/m11/s1.
What are the key properties of 4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidin-2-one;4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidin-2-one;4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one has a molecular weight of 580.34 g/mol, XLogP of -2.46, 4 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidin-2-one;4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 159747826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).