(3R,4S,5R)-5-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]oxolane-2,3,4-triol

C12H15N3O7S — CID 66746582

IUPAC(3R,4S,5R)-5-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]oxolane-2,3,4-triol
SMILESNC1=NS(=O)(=O)Nc2cccc(OC[C@H]3OC(O)[C@H](O)[C@@H]3O)c21
InChIInChI=1S/C12H15N3O7S/c13-11-8-5(14-23(19,20)15-11)2-1-3-6(8)21-4-7-9(16)10(17)12(18)22-7/h1-3,7,9-10,12,14,16-18H,4H2,(H2,13,15)/t7-,9-,10-,12?/m1/s1
InChIKeyWOWJWMIUFDNZOB-IYYKZFDCSA-N
MW345.33 g/mol
LogP-2.12
Rot. Bonds3

About (3R,4S,5R)-5-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]oxolane-2,3,4-triol

(3R,4S,5R)-5-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]oxolane-2,3,4-triol (PubChem CID 66746582) has the molecular formula C12H15N3O7S and a molecular weight of 345.33 g/mol. Its IUPAC name is (3R,4S,5R)-5-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]oxolane-2,3,4-triol.

Molecular Properties

Compound Name(3R,4S,5R)-5-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]oxolane-2,3,4-triol
PubChem CID66746582
Molecular FormulaC12H15N3O7S
Molecular Weight345.33 g/mol
Exact Mass345.06
IUPAC Name(3R,4S,5R)-5-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]oxolane-2,3,4-triol
SMILESNC1=NS(=O)(=O)Nc2cccc(OC[C@H]3OC(O)[C@H](O)[C@@H]3O)c21
InChIInChI=1S/C12H15N3O7S/c13-11-8-5(14-23(19,20)15-11)2-1-3-6(8)21-4-7-9(16)10(17)12(18)22-7/h1-3,7,9-10,12,14,16-18H,4H2,(H2,13,15)/t7-,9-,10-,12?/m1/s1
InChIKeyWOWJWMIUFDNZOB-IYYKZFDCSA-N
XLogP-2.12
TPSA163.70 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 5-2.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (3R,4S,5R)-5-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]oxolane-2,3,4-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-5-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]oxolane-2,3,4-triol?
The IUPAC name of (3R,4S,5R)-5-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]oxolane-2,3,4-triol (CID 66746582) is (3R,4S,5R)-5-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]oxolane-2,3,4-triol.
What is the SMILES notation for (3R,4S,5R)-5-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]oxolane-2,3,4-triol?
The canonical SMILES for (3R,4S,5R)-5-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]oxolane-2,3,4-triol is NC1=NS(=O)(=O)Nc2cccc(OC[C@H]3OC(O)[C@H](O)[C@@H]3O)c21.
What is the InChIKey of (3R,4S,5R)-5-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]oxolane-2,3,4-triol?
The InChIKey is WOWJWMIUFDNZOB-IYYKZFDCSA-N. The full InChI is InChI=1S/C12H15N3O7S/c13-11-8-5(14-23(19,20)15-11)2-1-3-6(8)21-4-7-9(16)10(17)12(18)22-7/h1-3,7,9-10,12,14,16-18H,4H2,(H2,13,15)/t7-,9-,10-,12?/m1/s1.
What are the key properties of (3R,4S,5R)-5-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]oxolane-2,3,4-triol?
(3R,4S,5R)-5-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]oxolane-2,3,4-triol has a molecular weight of 345.33 g/mol, XLogP of -2.12, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-5-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]oxolane-2,3,4-triol is sourced from PubChem (CID 66746582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).