2-amino-5-[(1R,2S,5R)-2-hydroxy-5-(hydroxymethyl)cyclohexyl]-1H-pyrimidin-6-one

C11H17N3O3 — CID 11470467

IUPAC2-amino-5-[(1R,2S,5R)-2-hydroxy-5-(hydroxymethyl)cyclohexyl]-1H-pyrimidin-6-one
SMILESNc1ncc([C@H]2C[C@H](CO)CC[C@@H]2O)c(=O)[nH]1
InChIInChI=1S/C11H17N3O3/c12-11-13-4-8(10(17)14-11)7-3-6(5-15)1-2-9(7)16/h4,6-7,9,15-16H,1-3,5H2,(H3,12,13,14,17)/t6-,7-,9+/m1/s1
InChIKeyOSLRPMDASFAPPJ-BHNWBGBOSA-N
MW239.27 g/mol
LogP-0.41
Rot. Bonds2

About 2-amino-5-[(1R,2S,5R)-2-hydroxy-5-(hydroxymethyl)cyclohexyl]-1H-pyrimidin-6-one

2-amino-5-[(1R,2S,5R)-2-hydroxy-5-(hydroxymethyl)cyclohexyl]-1H-pyrimidin-6-one (PubChem CID 11470467) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-amino-5-[(1R,2S,5R)-2-hydroxy-5-(hydroxymethyl)cyclohexyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-5-[(1R,2S,5R)-2-hydroxy-5-(hydroxymethyl)cyclohexyl]-1H-pyrimidin-6-one
PubChem CID11470467
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name2-amino-5-[(1R,2S,5R)-2-hydroxy-5-(hydroxymethyl)cyclohexyl]-1H-pyrimidin-6-one
SMILESNc1ncc([C@H]2C[C@H](CO)CC[C@@H]2O)c(=O)[nH]1
InChIInChI=1S/C11H17N3O3/c12-11-13-4-8(10(17)14-11)7-3-6(5-15)1-2-9(7)16/h4,6-7,9,15-16H,1-3,5H2,(H3,12,13,14,17)/t6-,7-,9+/m1/s1
InChIKeyOSLRPMDASFAPPJ-BHNWBGBOSA-N
XLogP-0.41
TPSA112.23 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 5-0.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(1R,2S,5R)-2-hydroxy-5-(hydroxymethyl)cyclohexyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 11345879
2-amino-5-[(1R,2S,4R)-2-hydroxy-4-(hydroxymethyl)cyclohexyl]-1H-pyrimidin-6-one
CID 11379442
5-[(1R,2S,5R)-2-hydroxy-5-(hydroxymethyl)cyclohexyl]-1H-pyrimidine-2,4-dione
CID 11817300

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(1R,2S,5R)-2-hydroxy-5-(hydroxymethyl)cyclohexyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-amino-5-[(1R,2S,5R)-2-hydroxy-5-(hydroxymethyl)cyclohexyl]-1H-pyrimidin-6-one (CID 11470467) is 2-amino-5-[(1R,2S,5R)-2-hydroxy-5-(hydroxymethyl)cyclohexyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-amino-5-[(1R,2S,5R)-2-hydroxy-5-(hydroxymethyl)cyclohexyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-amino-5-[(1R,2S,5R)-2-hydroxy-5-(hydroxymethyl)cyclohexyl]-1H-pyrimidin-6-one is Nc1ncc([C@H]2C[C@H](CO)CC[C@@H]2O)c(=O)[nH]1.
What is the InChIKey of 2-amino-5-[(1R,2S,5R)-2-hydroxy-5-(hydroxymethyl)cyclohexyl]-1H-pyrimidin-6-one?
The InChIKey is OSLRPMDASFAPPJ-BHNWBGBOSA-N. The full InChI is InChI=1S/C11H17N3O3/c12-11-13-4-8(10(17)14-11)7-3-6(5-15)1-2-9(7)16/h4,6-7,9,15-16H,1-3,5H2,(H3,12,13,14,17)/t6-,7-,9+/m1/s1.
What are the key properties of 2-amino-5-[(1R,2S,5R)-2-hydroxy-5-(hydroxymethyl)cyclohexyl]-1H-pyrimidin-6-one?
2-amino-5-[(1R,2S,5R)-2-hydroxy-5-(hydroxymethyl)cyclohexyl]-1H-pyrimidin-6-one has a molecular weight of 239.27 g/mol, XLogP of -0.41, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(1R,2S,5R)-2-hydroxy-5-(hydroxymethyl)cyclohexyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 11470467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).