4-amino-1-[3,4-dihydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

C10H15N3O6 — CID 22677597

IUPAC4-amino-1-[3,4-dihydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESNc1ccn(C2OC(CO)(CO)C(O)C2O)c(=O)n1
InChIInChI=1S/C10H15N3O6/c11-5-1-2-13(9(18)12-5)8-6(16)7(17)10(3-14,4-15)19-8/h1-2,6-8,14-17H,3-4H2,(H2,11,12,18)
InChIKeySPCHTQNGTJVDME-UHFFFAOYSA-N
MW273.25 g/mol
LogP-3.20
Rot. Bonds3

About 4-amino-1-[3,4-dihydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

4-amino-1-[3,4-dihydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (PubChem CID 22677597) has the molecular formula C10H15N3O6 and a molecular weight of 273.25 g/mol. Its IUPAC name is 4-amino-1-[3,4-dihydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[3,4-dihydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
PubChem CID22677597
Molecular FormulaC10H15N3O6
Molecular Weight273.25 g/mol
Exact Mass273.10
IUPAC Name4-amino-1-[3,4-dihydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESNc1ccn(C2OC(CO)(CO)C(O)C2O)c(=O)n1
InChIInChI=1S/C10H15N3O6/c11-5-1-2-13(9(18)12-5)8-6(16)7(17)10(3-14,4-15)19-8/h1-2,6-8,14-17H,3-4H2,(H2,11,12,18)
InChIKeySPCHTQNGTJVDME-UHFFFAOYSA-N
XLogP-3.20
TPSA151.06 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 5-3.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-propyloxolan-2-yl]pyrimidin-2-one
CID 23519668
1-[5-acetyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-aminopyrimidin-2-one
CID 22677602
4-amino-1-[(2R,3R,4S,5R)-5-ethyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 163968388
4-amino-1-[(2R,3R,4R,5R)-3-fluoro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71621665
4-amino-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]pyrimidin-2-one
CID 66725496
4-amino-1-[5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 22677587
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(E)-prop-1-enyl]oxolan-2-yl]pyrimidin-2-one
CID 23519674
4-amino-1-[(2R,3S,4R,5R)-3-chloro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 118878411
4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)-5-prop-1-ynyloxolan-2-yl]pyrimidin-2-one
CID 22677598
4-amino-1-[(2R,3R,4S)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 134566224
4-amino-1-[(2R,3S,4S,5R)-3-ethynyl-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 121429161
4-amino-1-[5-butyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 78137269

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[3,4-dihydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[3,4-dihydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (CID 22677597) is 4-amino-1-[3,4-dihydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[3,4-dihydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[3,4-dihydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is Nc1ccn(C2OC(CO)(CO)C(O)C2O)c(=O)n1.
What is the InChIKey of 4-amino-1-[3,4-dihydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The InChIKey is SPCHTQNGTJVDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O6/c11-5-1-2-13(9(18)12-5)8-6(16)7(17)10(3-14,4-15)19-8/h1-2,6-8,14-17H,3-4H2,(H2,11,12,18).
What are the key properties of 4-amino-1-[3,4-dihydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
4-amino-1-[3,4-dihydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one has a molecular weight of 273.25 g/mol, XLogP of -3.20, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[3,4-dihydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 22677597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).