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

C12H15N3O6 — CID 5276957

IUPAC4-amino-1-[(2R,3R,4S)-4-ethynyl-3,4-dihydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESC#C[C@]1(O)[C@@H](O)[C@H](n2ccc(N)nc2=O)OC1(CO)CO
InChIInChI=1S/C12H15N3O6/c1-2-12(20)8(18)9(21-11(12,5-16)6-17)15-4-3-7(13)14-10(15)19/h1,3-4,8-9,16-18,20H,5-6H2,(H2,13,14,19)/t8-,9+,12-/m0/s1
InChIKeySWHCJXMOSQCCGF-SBMIAAHKSA-N
MW297.27 g/mol
LogP-3.20
Rot. Bonds3

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

4-amino-1-[(2R,3R,4S)-4-ethynyl-3,4-dihydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (PubChem CID 5276957) has the molecular formula C12H15N3O6 and a molecular weight of 297.27 g/mol. Its IUPAC name is 4-amino-1-[(2R,3R,4S)-4-ethynyl-3,4-dihydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,3R,4S)-4-ethynyl-3,4-dihydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
PubChem CID5276957
Molecular FormulaC12H15N3O6
Molecular Weight297.27 g/mol
Exact Mass297.10
IUPAC Name4-amino-1-[(2R,3R,4S)-4-ethynyl-3,4-dihydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESC#C[C@]1(O)[C@@H](O)[C@H](n2ccc(N)nc2=O)OC1(CO)CO
InChIInChI=1S/C12H15N3O6/c1-2-12(20)8(18)9(21-11(12,5-16)6-17)15-4-3-7(13)14-10(15)19/h1,3-4,8-9,16-18,20H,5-6H2,(H2,13,14,19)/t8-,9+,12-/m0/s1
InChIKeySWHCJXMOSQCCGF-SBMIAAHKSA-N
XLogP-3.20
TPSA151.06 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 5-3.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-amino-1-[5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 22677587
4-amino-1-[5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 58013879
4-amino-1-[(2R,3R,4S)-4-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 139195420
4-amino-1-[3,4-dihydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 22677597
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-[(2R,4R,5R)-5-ethynyl-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 23519644
4-amino-1-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-prop-2-ynyloxolan-2-yl]pyrimidin-2-one
CID 46875100
4-amino-1-[(3R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 155889313
4-amino-1-[(2R,5S)-5-ethynyl-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 11345359
(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)-4-methyloxolane-2-carbonitrile
CID 68993057
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

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3R,4S)-4-ethynyl-3,4-dihydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,3R,4S)-4-ethynyl-3,4-dihydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (CID 5276957) is 4-amino-1-[(2R,3R,4S)-4-ethynyl-3,4-dihydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,3R,4S)-4-ethynyl-3,4-dihydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,3R,4S)-4-ethynyl-3,4-dihydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is C#C[C@]1(O)[C@@H](O)[C@H](n2ccc(N)nc2=O)OC1(CO)CO.
What is the InChIKey of 4-amino-1-[(2R,3R,4S)-4-ethynyl-3,4-dihydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The InChIKey is SWHCJXMOSQCCGF-SBMIAAHKSA-N. The full InChI is InChI=1S/C12H15N3O6/c1-2-12(20)8(18)9(21-11(12,5-16)6-17)15-4-3-7(13)14-10(15)19/h1,3-4,8-9,16-18,20H,5-6H2,(H2,13,14,19)/t8-,9+,12-/m0/s1.
What are the key properties of 4-amino-1-[(2R,3R,4S)-4-ethynyl-3,4-dihydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
4-amino-1-[(2R,3R,4S)-4-ethynyl-3,4-dihydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one has a molecular weight of 297.27 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-[(2R,3R,4S)-4-ethynyl-3,4-dihydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 5276957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).