(1R,2S,3R,5R)-3-(5-amino-7-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol

C11H16N6O3S — CID 513859

IUPAC(1R,2S,3R,5R)-3-(5-amino-7-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCSc1nc(N)nc2c1nnn2[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H16N6O3S/c1-21-10-6-9(13-11(12)14-10)17(16-15-6)5-2-4(3-18)7(19)8(5)20/h4-5,7-8,18-20H,2-3H2,1H3,(H2,12,13,14)/t4-,5-,7-,8+/m1/s1
InChIKeyFYUBOHSLQPXGKZ-APOSLCTFSA-N
MW312.36 g/mol
LogP-1.20
Rot. Bonds3

About (1R,2S,3R,5R)-3-(5-amino-7-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol

(1R,2S,3R,5R)-3-(5-amino-7-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 513859) has the molecular formula C11H16N6O3S and a molecular weight of 312.36 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-(5-amino-7-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-(5-amino-7-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID513859
Molecular FormulaC11H16N6O3S
Molecular Weight312.36 g/mol
Exact Mass312.10
IUPAC Name(1R,2S,3R,5R)-3-(5-amino-7-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCSc1nc(N)nc2c1nnn2[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H16N6O3S/c1-21-10-6-9(13-11(12)14-10)17(16-15-6)5-2-4(3-18)7(19)8(5)20/h4-5,7-8,18-20H,2-3H2,1H3,(H2,12,13,14)/t4-,5-,7-,8+/m1/s1
InChIKeyFYUBOHSLQPXGKZ-APOSLCTFSA-N
XLogP-1.20
TPSA143.20 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 5-1.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-(5-amino-7-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-(5-amino-7-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 513859) is (1R,2S,3R,5R)-3-(5-amino-7-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5R)-3-(5-amino-7-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-(5-amino-7-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol is CSc1nc(N)nc2c1nnn2[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (1R,2S,3R,5R)-3-(5-amino-7-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is FYUBOHSLQPXGKZ-APOSLCTFSA-N. The full InChI is InChI=1S/C11H16N6O3S/c1-21-10-6-9(13-11(12)14-10)17(16-15-6)5-2-4(3-18)7(19)8(5)20/h4-5,7-8,18-20H,2-3H2,1H3,(H2,12,13,14)/t4-,5-,7-,8+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-(5-amino-7-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-(5-amino-7-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 312.36 g/mol, XLogP of -1.20, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-(5-amino-7-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 513859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).