[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen sulfite

C8H12N4O7S — CID 22824234

IUPAC[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen sulfite
SMILESNc1ncn([C@@H]2O[C@H](COS(=O)O)[C@@H](O)[C@H]2O)c(=O)n1
InChIInChI=1S/C8H12N4O7S/c9-7-10-2-12(8(15)11-7)6-5(14)4(13)3(19-6)1-18-20(16)17/h2-6,13-14H,1H2,(H,16,17)(H2,9,11,15)/t3-,4-,5-,6-/m1/s1
InChIKeyAKEYMKFVPRKGSB-KVTDHHQDSA-N
MW308.27 g/mol
LogP-3.01
Rot. Bonds4

About [(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen sulfite

[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen sulfite (PubChem CID 22824234) has the molecular formula C8H12N4O7S and a molecular weight of 308.27 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen sulfite.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen sulfite
PubChem CID22824234
Molecular FormulaC8H12N4O7S
Molecular Weight308.27 g/mol
Exact Mass308.04
IUPAC Name[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen sulfite
SMILESNc1ncn([C@@H]2O[C@H](COS(=O)O)[C@@H](O)[C@H]2O)c(=O)n1
InChIInChI=1S/C8H12N4O7S/c9-7-10-2-12(8(15)11-7)6-5(14)4(13)3(19-6)1-18-20(16)17/h2-6,13-14H,1H2,(H,16,17)(H2,9,11,15)/t3-,4-,5-,6-/m1/s1
InChIKeyAKEYMKFVPRKGSB-KVTDHHQDSA-N
XLogP-3.01
TPSA170.02 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.27
LogP ≤ 5-3.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 21122981
4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 158812612
4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 1805
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 67397647
4-(15N)azanyl-1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-(1,3,5-15N3)1,3,5-triazin-2-one
CID 57369194
[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 71776356
4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;hydrochloride
CID 174941863
4-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;molecular nitrogen
CID 141254642
4-amino-1-[(2R,3R,4S,5R)-5-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,3,5-triazin-2-one
CID 169433688
4-amino-1-[(2R,3R,4S,5R)-5-[[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]amino]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,3,5-triazin-2-one
CID 87157739
4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 66944209
4-amino-1-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1,3,5-triazin-2-one
CID 77227669

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen sulfite?
The IUPAC name of [(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen sulfite (CID 22824234) is [(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen sulfite.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen sulfite?
The canonical SMILES for [(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen sulfite is Nc1ncn([C@@H]2O[C@H](COS(=O)O)[C@@H](O)[C@H]2O)c(=O)n1.
What is the InChIKey of [(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen sulfite?
The InChIKey is AKEYMKFVPRKGSB-KVTDHHQDSA-N. The full InChI is InChI=1S/C8H12N4O7S/c9-7-10-2-12(8(15)11-7)6-5(14)4(13)3(19-6)1-18-20(16)17/h2-6,13-14H,1H2,(H,16,17)(H2,9,11,15)/t3-,4-,5-,6-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen sulfite?
[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen sulfite has a molecular weight of 308.27 g/mol, XLogP of -3.01, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen sulfite is sourced from PubChem (CID 22824234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).