(2S,4R,5R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(hydroxymethyl)oxolane-3,4-diol

C7H12N4O4S — CID 6917264

IUPAC(2S,4R,5R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1nc(S[C@@H]2O[C@H](CO)[C@H](O)C2O)n[nH]1
InChIInChI=1S/C7H12N4O4S/c8-6-9-7(11-10-6)16-5-4(14)3(13)2(1-12)15-5/h2-5,12-14H,1H2,(H3,8,9,10,11)/t2-,3+,4?,5+/m1/s1
InChIKeyVGTFUOANHCPLNA-UOFNXBMGSA-N
MW248.26 g/mol
LogP-2.08
Rot. Bonds3

About (2S,4R,5R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(hydroxymethyl)oxolane-3,4-diol

(2S,4R,5R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 6917264) has the molecular formula C7H12N4O4S and a molecular weight of 248.26 g/mol. Its IUPAC name is (2S,4R,5R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,4R,5R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID6917264
Molecular FormulaC7H12N4O4S
Molecular Weight248.26 g/mol
Exact Mass248.06
IUPAC Name(2S,4R,5R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1nc(S[C@@H]2O[C@H](CO)[C@H](O)C2O)n[nH]1
InChIInChI=1S/C7H12N4O4S/c8-6-9-7(11-10-6)16-5-4(14)3(13)2(1-12)15-5/h2-5,12-14H,1H2,(H3,8,9,10,11)/t2-,3+,4?,5+/m1/s1
InChIKeyVGTFUOANHCPLNA-UOFNXBMGSA-N
XLogP-2.08
TPSA137.51 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 5-2.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2S,4R,5R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 6917264) is (2S,4R,5R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2S,4R,5R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2S,4R,5R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(hydroxymethyl)oxolane-3,4-diol is Nc1nc(S[C@@H]2O[C@H](CO)[C@H](O)C2O)n[nH]1.
What is the InChIKey of (2S,4R,5R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is VGTFUOANHCPLNA-UOFNXBMGSA-N. The full InChI is InChI=1S/C7H12N4O4S/c8-6-9-7(11-10-6)16-5-4(14)3(13)2(1-12)15-5/h2-5,12-14H,1H2,(H3,8,9,10,11)/t2-,3+,4?,5+/m1/s1.
What are the key properties of (2S,4R,5R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2S,4R,5R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 248.26 g/mol, XLogP of -2.08, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 6917264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).