4-amino-1-[(2R,3R,5S)-2-(hydroxymethyl)-3-oxo-1,3-oxathiolan-5-yl](213C,1,3-15N2)pyrimidin-2-one;4-amino-1-[(2R,3S,5S)-2-(hydroxymethyl)-3-oxo-1,3-oxathiolan-5-yl](213C,1,3-15N2)pyrimidin-2-one

C16H22N6O8S2 — CID 71749729

IUPAC4-amino-1-[(2R,3R,5S)-2-(hydroxymethyl)-3-oxo-1,3-oxathiolan-5-yl](213C,1,3-15N2)pyrimidin-2-one;4-amino-1-[(2R,3S,5S)-2-(hydroxymethyl)-3-oxo-1,3-oxathiolan-5-yl](213C,1,3-15N2)pyrimidin-2-one
SMILESNc1cc[15n]([C@@H]2C[S@@](=O)[C@H](CO)O2)[13c](=O)[15n]1.Nc1cc[15n]([C@@H]2C[S@](=O)[C@H](CO)O2)[13c](=O)[15n]1
InChIInChI=1S/2C8H11N3O4S/c2*9-5-1-2-11(8(13)10-5)6-4-16(14)7(3-12)15-6/h2*1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+,16+;6-,7+,16-/m00/s1/i2*8+1,10+1,11+1
InChIKeyNOSJQYBDXRFOBQ-KIVDYYMHSA-N
MW496.48 g/mol
LogP-3.16
Rot. Bonds4

About 4-amino-1-[(2R,3R,5S)-2-(hydroxymethyl)-3-oxo-1,3-oxathiolan-5-yl](213C,1,3-15N2)pyrimidin-2-one;4-amino-1-[(2R,3S,5S)-2-(hydroxymethyl)-3-oxo-1,3-oxathiolan-5-yl](213C,1,3-15N2)pyrimidin-2-one

4-amino-1-[(2R,3R,5S)-2-(hydroxymethyl)-3-oxo-1,3-oxathiolan-5-yl](213C,1,3-15N2)pyrimidin-2-one;4-amino-1-[(2R,3S,5S)-2-(hydroxymethyl)-3-oxo-1,3-oxathiolan-5-yl](213C,1,3-15N2)pyrimidin-2-one (PubChem CID 71749729) has the molecular formula C16H22N6O8S2 and a molecular weight of 496.48 g/mol. Its IUPAC name is 4-amino-1-[(2R,3R,5S)-2-(hydroxymethyl)-3-oxo-1,3-oxathiolan-5-yl](213C,1,3-15N2)pyrimidin-2-one;4-amino-1-[(2R,3S,5S)-2-(hydroxymethyl)-3-oxo-1,3-oxathiolan-5-yl](213C,1,3-15N2)pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,3R,5S)-2-(hydroxymethyl)-3-oxo-1,3-oxathiolan-5-yl](213C,1,3-15N2)pyrimidin-2-one;4-amino-1-[(2R,3S,5S)-2-(hydroxymethyl)-3-oxo-1,3-oxathiolan-5-yl](213C,1,3-15N2)pyrimidin-2-one
PubChem CID71749729
Molecular FormulaC16H22N6O8S2
Molecular Weight496.48 g/mol
Exact Mass496.09
IUPAC Name4-amino-1-[(2R,3R,5S)-2-(hydroxymethyl)-3-oxo-1,3-oxathiolan-5-yl](213C,1,3-15N2)pyrimidin-2-one;4-amino-1-[(2R,3S,5S)-2-(hydroxymethyl)-3-oxo-1,3-oxathiolan-5-yl](213C,1,3-15N2)pyrimidin-2-one
SMILESNc1cc[15n]([C@@H]2C[S@@](=O)[C@H](CO)O2)[13c](=O)[15n]1.Nc1cc[15n]([C@@H]2C[S@](=O)[C@H](CO)O2)[13c](=O)[15n]1
InChIInChI=1S/2C8H11N3O4S/c2*9-5-1-2-11(8(13)10-5)6-4-16(14)7(3-12)15-6/h2*1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+,16+;6-,7+,16-/m00/s1/i2*8+1,10+1,11+1
InChIKeyNOSJQYBDXRFOBQ-KIVDYYMHSA-N
XLogP-3.16
TPSA214.88 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.48
LogP ≤ 5-3.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 4-amino-1-[(2R,3R,5S)-2-(hydroxymethyl)-3-oxo-1,3-oxathiolan-5-yl](213C,1,3-15N2)pyrimidin-2-one;4-amino-1-[(2R,3S,5S)-2-(hydroxymethyl)-3-oxo-1,3-oxathiolan-5-yl](213C,1,3-15N2)pyrimidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 1223201
4-amino-1-[5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;methanol
CID 142192944
sodium;4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;hydride
CID 175228368
4-amino-1-[(2R,5S)-5-(2-hydroxyethyl)oxolan-2-yl]pyrimidin-2-one
CID 166811766
bis(4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one);aminophosphonous acid
CID 67722421
4-amino-1-[(2S,4S,5R)-5-(hydroxymethyl)-4-methylsulfanyloxolan-2-yl]pyrimidin-2-one
CID 10332688
4-amino-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;phosphoric acid
CID 173006607
4-amino-1-[(2R,4R,5S)-4,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidin-2-one
CID 25062015
bis(4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one);sulfuric acid
CID 78322817
4-amino-1-[(2R,4S,5R)-5-(aminomethyl)-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 14133066
4-amino-1-[(2R,5R)-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]pyrimidin-2-one
CID 58060006

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3R,5S)-2-(hydroxymethyl)-3-oxo-1,3-oxathiolan-5-yl](213C,1,3-15N2)pyrimidin-2-one;4-amino-1-[(2R,3S,5S)-2-(hydroxymethyl)-3-oxo-1,3-oxathiolan-5-yl](213C,1,3-15N2)pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,3R,5S)-2-(hydroxymethyl)-3-oxo-1,3-oxathiolan-5-yl](213C,1,3-15N2)pyrimidin-2-one;4-amino-1-[(2R,3S,5S)-2-(hydroxymethyl)-3-oxo-1,3-oxathiolan-5-yl](213C,1,3-15N2)pyrimidin-2-one (CID 71749729) is 4-amino-1-[(2R,3R,5S)-2-(hydroxymethyl)-3-oxo-1,3-oxathiolan-5-yl](213C,1,3-15N2)pyrimidin-2-one;4-amino-1-[(2R,3S,5S)-2-(hydroxymethyl)-3-oxo-1,3-oxathiolan-5-yl](213C,1,3-15N2)pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,3R,5S)-2-(hydroxymethyl)-3-oxo-1,3-oxathiolan-5-yl](213C,1,3-15N2)pyrimidin-2-one;4-amino-1-[(2R,3S,5S)-2-(hydroxymethyl)-3-oxo-1,3-oxathiolan-5-yl](213C,1,3-15N2)pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,3R,5S)-2-(hydroxymethyl)-3-oxo-1,3-oxathiolan-5-yl](213C,1,3-15N2)pyrimidin-2-one;4-amino-1-[(2R,3S,5S)-2-(hydroxymethyl)-3-oxo-1,3-oxathiolan-5-yl](213C,1,3-15N2)pyrimidin-2-one is Nc1cc[15n]([C@@H]2C[S@@](=O)[C@H](CO)O2)[13c](=O)[15n]1.Nc1cc[15n]([C@@H]2C[S@](=O)[C@H](CO)O2)[13c](=O)[15n]1.
What is the InChIKey of 4-amino-1-[(2R,3R,5S)-2-(hydroxymethyl)-3-oxo-1,3-oxathiolan-5-yl](213C,1,3-15N2)pyrimidin-2-one;4-amino-1-[(2R,3S,5S)-2-(hydroxymethyl)-3-oxo-1,3-oxathiolan-5-yl](213C,1,3-15N2)pyrimidin-2-one?
The InChIKey is NOSJQYBDXRFOBQ-KIVDYYMHSA-N. The full InChI is InChI=1S/2C8H11N3O4S/c2*9-5-1-2-11(8(13)10-5)6-4-16(14)7(3-12)15-6/h2*1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+,16+;6-,7+,16-/m00/s1/i2*8+1,10+1,11+1.
What are the key properties of 4-amino-1-[(2R,3R,5S)-2-(hydroxymethyl)-3-oxo-1,3-oxathiolan-5-yl](213C,1,3-15N2)pyrimidin-2-one;4-amino-1-[(2R,3S,5S)-2-(hydroxymethyl)-3-oxo-1,3-oxathiolan-5-yl](213C,1,3-15N2)pyrimidin-2-one?
4-amino-1-[(2R,3R,5S)-2-(hydroxymethyl)-3-oxo-1,3-oxathiolan-5-yl](213C,1,3-15N2)pyrimidin-2-one;4-amino-1-[(2R,3S,5S)-2-(hydroxymethyl)-3-oxo-1,3-oxathiolan-5-yl](213C,1,3-15N2)pyrimidin-2-one has a molecular weight of 496.48 g/mol, XLogP of -3.16, 4 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,3R,5S)-2-(hydroxymethyl)-3-oxo-1,3-oxathiolan-5-yl](213C,1,3-15N2)pyrimidin-2-one;4-amino-1-[(2R,3S,5S)-2-(hydroxymethyl)-3-oxo-1,3-oxathiolan-5-yl](213C,1,3-15N2)pyrimidin-2-one is sourced from PubChem (CID 71749729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).