bis(4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one);sulfuric acid

C16H24N6O10S3 — CID 78322817

IUPACbis(4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one);sulfuric acid
SMILESNc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1.Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1.O=S(=O)(O)O
InChIInChI=1S/2C8H11N3O3S.H2O4S/c2*9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6;1-5(2,3)4/h2*1-2,6-7,12H,3-4H2,(H2,9,10,13);(H2,1,2,3,4)/t2*6-,7+;/m00./s1
InChIKeyNODNJWGZQQCHEZ-INDQVNLWSA-N
MW556.60 g/mol
LogP-1.84
Rot. Bonds4

About bis(4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one);sulfuric acid

bis(4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one);sulfuric acid (PubChem CID 78322817) has the molecular formula C16H24N6O10S3 and a molecular weight of 556.60 g/mol. Its IUPAC name is bis(4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one);sulfuric acid.

Molecular Properties

Compound Namebis(4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one);sulfuric acid
PubChem CID78322817
Molecular FormulaC16H24N6O10S3
Molecular Weight556.60 g/mol
Exact Mass556.07
IUPAC Namebis(4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one);sulfuric acid
SMILESNc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1.Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1.O=S(=O)(O)O
InChIInChI=1S/2C8H11N3O3S.H2O4S/c2*9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6;1-5(2,3)4/h2*1-2,6-7,12H,3-4H2,(H2,9,10,13);(H2,1,2,3,4)/t2*6-,7+;/m00./s1
InChIKeyNODNJWGZQQCHEZ-INDQVNLWSA-N
XLogP-1.84
TPSA255.34 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500556.60
LogP ≤ 5-1.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium;4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;hydride
CID 175228368
4-amino-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;phosphoric acid
CID 173006607
4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one phosphate
CID 56847966
4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;3-hydroxynaphthalene-2-carboxylic acid
CID 51353489
4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide
CID 46241305
bis[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl] decanedioate
CID 70690680
4-amino-1-[(2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 11256415
(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carbaldehyde
CID 170456008
[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 171380193
[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butyl carbonate
CID 46226983
4-amino-1-[2-(1-hydroxyethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 91368012
4-amino-5-fluoro-1-[(2S,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 22858382

Frequently Asked Questions

What is the IUPAC name of bis(4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one);sulfuric acid?
The IUPAC name of bis(4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one);sulfuric acid (CID 78322817) is bis(4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one);sulfuric acid.
What is the SMILES notation for bis(4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one);sulfuric acid?
The canonical SMILES for bis(4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one);sulfuric acid is Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1.Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1.O=S(=O)(O)O.
What is the InChIKey of bis(4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one);sulfuric acid?
The InChIKey is NODNJWGZQQCHEZ-INDQVNLWSA-N. The full InChI is InChI=1S/2C8H11N3O3S.H2O4S/c2*9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6;1-5(2,3)4/h2*1-2,6-7,12H,3-4H2,(H2,9,10,13);(H2,1,2,3,4)/t2*6-,7+;/m00./s1.
What are the key properties of bis(4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one);sulfuric acid?
bis(4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one);sulfuric acid has a molecular weight of 556.60 g/mol, XLogP of -1.84, 4 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one);sulfuric acid is sourced from PubChem (CID 78322817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).