4-amino-5-[cyclohexylmethoxy(phenyl)methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

C23H31N3O6 — CID 170765983

IUPAC4-amino-5-[cyclohexylmethoxy(phenyl)methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESNc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1C(OCC1CCCCC1)c1ccccc1
InChIInChI=1S/C23H31N3O6/c24-21-16(11-26(23(30)25-21)22-19(29)18(28)17(12-27)32-22)20(15-9-5-2-6-10-15)31-13-14-7-3-1-4-8-14/h2,5-6,9-11,14,17-20,22,27-29H,1,3-4,7-8,12-13H2,(H2,24,25,30)/t17-,18-,19-,20?,22-/m1/s1
InChIKeyAIGPVFIGKHVTHB-FKWVCDEGSA-N
MW445.52 g/mol
LogP1.12
Rot. Bonds7

About 4-amino-5-[cyclohexylmethoxy(phenyl)methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

4-amino-5-[cyclohexylmethoxy(phenyl)methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (PubChem CID 170765983) has the molecular formula C23H31N3O6 and a molecular weight of 445.52 g/mol. Its IUPAC name is 4-amino-5-[cyclohexylmethoxy(phenyl)methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-5-[cyclohexylmethoxy(phenyl)methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
PubChem CID170765983
Molecular FormulaC23H31N3O6
Molecular Weight445.52 g/mol
Exact Mass445.22
IUPAC Name4-amino-5-[cyclohexylmethoxy(phenyl)methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESNc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1C(OCC1CCCCC1)c1ccccc1
InChIInChI=1S/C23H31N3O6/c24-21-16(11-26(23(30)25-21)22-19(29)18(28)17(12-27)32-22)20(15-9-5-2-6-10-15)31-13-14-7-3-1-4-8-14/h2,5-6,9-11,14,17-20,22,27-29H,1,3-4,7-8,12-13H2,(H2,24,25,30)/t17-,18-,19-,20?,22-/m1/s1
InChIKeyAIGPVFIGKHVTHB-FKWVCDEGSA-N
XLogP1.12
TPSA140.06 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 51.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[cyclohexylmethoxy(phenyl)methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-5-[cyclohexylmethoxy(phenyl)methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (CID 170765983) is 4-amino-5-[cyclohexylmethoxy(phenyl)methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-5-[cyclohexylmethoxy(phenyl)methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-5-[cyclohexylmethoxy(phenyl)methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1C(OCC1CCCCC1)c1ccccc1.
What is the InChIKey of 4-amino-5-[cyclohexylmethoxy(phenyl)methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The InChIKey is AIGPVFIGKHVTHB-FKWVCDEGSA-N. The full InChI is InChI=1S/C23H31N3O6/c24-21-16(11-26(23(30)25-21)22-19(29)18(28)17(12-27)32-22)20(15-9-5-2-6-10-15)31-13-14-7-3-1-4-8-14/h2,5-6,9-11,14,17-20,22,27-29H,1,3-4,7-8,12-13H2,(H2,24,25,30)/t17-,18-,19-,20?,22-/m1/s1.
What are the key properties of 4-amino-5-[cyclohexylmethoxy(phenyl)methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
4-amino-5-[cyclohexylmethoxy(phenyl)methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one has a molecular weight of 445.52 g/mol, XLogP of 1.12, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[cyclohexylmethoxy(phenyl)methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 170765983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).