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

C9H15N3O5 — CID 2724355

IUPAC4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrate
SMILESNc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1.O
InChIInChI=1S/C9H13N3O4.H2O/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8;/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15);1H2/t5-,6+,8+;/m0./s1
InChIKeyHXBGOHZLZCFWLH-OERIEOFYSA-N
MW245.24 g/mol
LogP-2.36
Rot. Bonds2

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

4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrate (PubChem CID 2724355) has the molecular formula C9H15N3O5 and a molecular weight of 245.24 g/mol. Its IUPAC name is 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrate.

Molecular Properties

Compound Name4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrate
PubChem CID2724355
Molecular FormulaC9H15N3O5
Molecular Weight245.24 g/mol
Exact Mass245.10
IUPAC Name4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrate
SMILESNc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1.O
InChIInChI=1S/C9H13N3O4.H2O/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8;/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15);1H2/t5-,6+,8+;/m0./s1
InChIKeyHXBGOHZLZCFWLH-OERIEOFYSA-N
XLogP-2.36
TPSA142.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 5-2.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrate?
The IUPAC name of 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrate (CID 2724355) is 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrate.
What is the SMILES notation for 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrate?
The canonical SMILES for 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrate is Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1.O.
What is the InChIKey of 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrate?
The InChIKey is HXBGOHZLZCFWLH-OERIEOFYSA-N. The full InChI is InChI=1S/C9H13N3O4.H2O/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8;/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15);1H2/t5-,6+,8+;/m0./s1.
What are the key properties of 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrate?
4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrate has a molecular weight of 245.24 g/mol, XLogP of -2.36, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrate is sourced from PubChem (CID 2724355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).