4-amino-1-[4-hydroxy-3-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-6-yl]pyrimidin-2-one

C10H13N3O4 — CID 154962551

IUPAC4-amino-1-[4-hydroxy-3-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-6-yl]pyrimidin-2-one
SMILESNc1ccn(C2C3OC(CO)C(O)C32)c(=O)n1
InChIInChI=1S/C10H13N3O4/c11-5-1-2-13(10(16)12-5)7-6-8(15)4(3-14)17-9(6)7/h1-2,4,6-9,14-15H,3H2,(H2,11,12,16)
InChIKeyCKIRGALBWXIFMP-UHFFFAOYSA-N
MW239.23 g/mol
LogP-1.88
Rot. Bonds2

About 4-amino-1-[4-hydroxy-3-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-6-yl]pyrimidin-2-one

4-amino-1-[4-hydroxy-3-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-6-yl]pyrimidin-2-one (PubChem CID 154962551) has the molecular formula C10H13N3O4 and a molecular weight of 239.23 g/mol. Its IUPAC name is 4-amino-1-[4-hydroxy-3-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-6-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[4-hydroxy-3-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-6-yl]pyrimidin-2-one
PubChem CID154962551
Molecular FormulaC10H13N3O4
Molecular Weight239.23 g/mol
Exact Mass239.09
IUPAC Name4-amino-1-[4-hydroxy-3-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-6-yl]pyrimidin-2-one
SMILESNc1ccn(C2C3OC(CO)C(O)C32)c(=O)n1
InChIInChI=1S/C10H13N3O4/c11-5-1-2-13(10(16)12-5)7-6-8(15)4(3-14)17-9(6)7/h1-2,4,6-9,14-15H,3H2,(H2,11,12,16)
InChIKeyCKIRGALBWXIFMP-UHFFFAOYSA-N
XLogP-1.88
TPSA110.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 5-1.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-amino-1-[4-hydroxy-3-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-6-yl]pyrimidin-2-one with MolForge

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Related Compounds

4-(15N)azanyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10586353
4-amino-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 3013211
4-amino-1-[(4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71230474
4-amino-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 23615336
sodium;4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydride
CID 173204866
4-amino-1-[(2R,3S,5R)-3-amino-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71209795
4-amino-1-[(2R,3R,4S,5R)-4-hydroxy-3,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10848727
CID 162465121
CID 162465121
4-amino-1-[(2R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 21117608
4-amino-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 135354225
4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 1223201
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

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[4-hydroxy-3-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-6-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[4-hydroxy-3-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-6-yl]pyrimidin-2-one (CID 154962551) is 4-amino-1-[4-hydroxy-3-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-6-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[4-hydroxy-3-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-6-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[4-hydroxy-3-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-6-yl]pyrimidin-2-one is Nc1ccn(C2C3OC(CO)C(O)C32)c(=O)n1.
What is the InChIKey of 4-amino-1-[4-hydroxy-3-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-6-yl]pyrimidin-2-one?
The InChIKey is CKIRGALBWXIFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4/c11-5-1-2-13(10(16)12-5)7-6-8(15)4(3-14)17-9(6)7/h1-2,4,6-9,14-15H,3H2,(H2,11,12,16).
What are the key properties of 4-amino-1-[4-hydroxy-3-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-6-yl]pyrimidin-2-one?
4-amino-1-[4-hydroxy-3-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-6-yl]pyrimidin-2-one has a molecular weight of 239.23 g/mol, XLogP of -1.88, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[4-hydroxy-3-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-6-yl]pyrimidin-2-one is sourced from PubChem (CID 154962551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).