(2R,3S,4S,5R)-2-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-5-(hydroxymethyl)thiolane-3,4-diol

C9H14N4O3S — CID 167586480

IUPAC(2R,3S,4S,5R)-2-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-5-(hydroxymethyl)thiolane-3,4-diol
SMILESC=C1N=C(N)N=CN1[C@@H]1S[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C9H14N4O3S/c1-4-12-9(10)11-3-13(4)8-7(16)6(15)5(2-14)17-8/h3,5-8,14-16H,1-2H2,(H2,10,12)/t5-,6-,7+,8-/m1/s1
InChIKeyCXVXJTXLHIBDGC-OOJXKGFFSA-N
MW258.30 g/mol
LogP-1.73
Rot. Bonds2

About (2R,3S,4S,5R)-2-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-5-(hydroxymethyl)thiolane-3,4-diol

(2R,3S,4S,5R)-2-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-5-(hydroxymethyl)thiolane-3,4-diol (PubChem CID 167586480) has the molecular formula C9H14N4O3S and a molecular weight of 258.30 g/mol. Its IUPAC name is (2R,3S,4S,5R)-2-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-5-(hydroxymethyl)thiolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4S,5R)-2-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-5-(hydroxymethyl)thiolane-3,4-diol
PubChem CID167586480
Molecular FormulaC9H14N4O3S
Molecular Weight258.30 g/mol
Exact Mass258.08
IUPAC Name(2R,3S,4S,5R)-2-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-5-(hydroxymethyl)thiolane-3,4-diol
SMILESC=C1N=C(N)N=CN1[C@@H]1S[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C9H14N4O3S/c1-4-12-9(10)11-3-13(4)8-7(16)6(15)5(2-14)17-8/h3,5-8,14-16H,1-2H2,(H2,10,12)/t5-,6-,7+,8-/m1/s1
InChIKeyCXVXJTXLHIBDGC-OOJXKGFFSA-N
XLogP-1.73
TPSA114.67 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 5-1.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-2-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-5-(hydroxymethyl)thiolane-3,4-diol?
The IUPAC name of (2R,3S,4S,5R)-2-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-5-(hydroxymethyl)thiolane-3,4-diol (CID 167586480) is (2R,3S,4S,5R)-2-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-5-(hydroxymethyl)thiolane-3,4-diol.
What is the SMILES notation for (2R,3S,4S,5R)-2-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-5-(hydroxymethyl)thiolane-3,4-diol?
The canonical SMILES for (2R,3S,4S,5R)-2-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-5-(hydroxymethyl)thiolane-3,4-diol is C=C1N=C(N)N=CN1[C@@H]1S[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5R)-2-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-5-(hydroxymethyl)thiolane-3,4-diol?
The InChIKey is CXVXJTXLHIBDGC-OOJXKGFFSA-N. The full InChI is InChI=1S/C9H14N4O3S/c1-4-12-9(10)11-3-13(4)8-7(16)6(15)5(2-14)17-8/h3,5-8,14-16H,1-2H2,(H2,10,12)/t5-,6-,7+,8-/m1/s1.
What are the key properties of (2R,3S,4S,5R)-2-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-5-(hydroxymethyl)thiolane-3,4-diol?
(2R,3S,4S,5R)-2-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-5-(hydroxymethyl)thiolane-3,4-diol has a molecular weight of 258.30 g/mol, XLogP of -1.73, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-2-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-5-(hydroxymethyl)thiolane-3,4-diol is sourced from PubChem (CID 167586480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).