(2R,3R,4S,5R)-2-(5-amino-7-hydroxy-7-methylsulfanyl-4H-triazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol

C10H16N6O5S — CID 175146158

IUPAC(2R,3R,4S,5R)-2-(5-amino-7-hydroxy-7-methylsulfanyl-4H-triazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCSC1(O)N=C(N)Nc2c1nnn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C10H16N6O5S/c1-22-10(20)6-7(12-9(11)13-10)16(15-14-6)8-5(19)4(18)3(2-17)21-8/h3-5,8,17-20H,2H2,1H3,(H3,11,12,13)/t3-,4-,5-,8-,10?/m1/s1
InChIKeyIZGRTTKMFAQAJN-DTBIBVQVSA-N
MW332.34 g/mol
LogP-2.90
Rot. Bonds3

About (2R,3R,4S,5R)-2-(5-amino-7-hydroxy-7-methylsulfanyl-4H-triazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-(5-amino-7-hydroxy-7-methylsulfanyl-4H-triazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 175146158) has the molecular formula C10H16N6O5S and a molecular weight of 332.34 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(5-amino-7-hydroxy-7-methylsulfanyl-4H-triazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(5-amino-7-hydroxy-7-methylsulfanyl-4H-triazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID175146158
Molecular FormulaC10H16N6O5S
Molecular Weight332.34 g/mol
Exact Mass332.09
IUPAC Name(2R,3R,4S,5R)-2-(5-amino-7-hydroxy-7-methylsulfanyl-4H-triazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCSC1(O)N=C(N)Nc2c1nnn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C10H16N6O5S/c1-22-10(20)6-7(12-9(11)13-10)16(15-14-6)8-5(19)4(18)3(2-17)21-8/h3-5,8,17-20H,2H2,1H3,(H3,11,12,13)/t3-,4-,5-,8-,10?/m1/s1
InChIKeyIZGRTTKMFAQAJN-DTBIBVQVSA-N
XLogP-2.90
TPSA171.27 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500332.34
LogP ≤ 5-2.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2R,3R,4S,5R)-2-(5-amino-7-hydroxy-7-methylsulfanyl-4H-triazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Related Compounds

(2S,3S,4S,5R)-2-(7-amino-5-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 90673514
(2R,3R,4S,5R)-2-[(8S)-8-hydroxy-7,8-dihydro-4H-triazolo[4,5-d][1,3]diazepin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 135623064
(2R,3R,4S,5R)-2-[2-amino-6-hydroxy-6-(thiophen-2-ylmethyl)-3H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 149159379
(2R,3R,4S,5R)-2-(7-amino-5-fluorotriazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 54041813
(2R,3R)-2-(4-aminotriazolo[4,5-c]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 21157911
5-chloro-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]triazole-4-carbothioamide
CID 23271394
6-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethylamino)triazin-4-one
CID 159557181
6-amino-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7H-triazolo[4,5-e][1,3]diazepine-4,8-dione
CID 11810023
3-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136772740
6-amino-3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one
CID 71300405
5-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 46875910
5-(4-methylpiperazine-1-carbonyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazole-4-carboxylic acid
CID 11112170

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(5-amino-7-hydroxy-7-methylsulfanyl-4H-triazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(5-amino-7-hydroxy-7-methylsulfanyl-4H-triazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 175146158) is (2R,3R,4S,5R)-2-(5-amino-7-hydroxy-7-methylsulfanyl-4H-triazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(5-amino-7-hydroxy-7-methylsulfanyl-4H-triazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(5-amino-7-hydroxy-7-methylsulfanyl-4H-triazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol is CSC1(O)N=C(N)Nc2c1nnn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(5-amino-7-hydroxy-7-methylsulfanyl-4H-triazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is IZGRTTKMFAQAJN-DTBIBVQVSA-N. The full InChI is InChI=1S/C10H16N6O5S/c1-22-10(20)6-7(12-9(11)13-10)16(15-14-6)8-5(19)4(18)3(2-17)21-8/h3-5,8,17-20H,2H2,1H3,(H3,11,12,13)/t3-,4-,5-,8-,10?/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(5-amino-7-hydroxy-7-methylsulfanyl-4H-triazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(5-amino-7-hydroxy-7-methylsulfanyl-4H-triazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 332.34 g/mol, XLogP of -2.90, 3 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(5-amino-7-hydroxy-7-methylsulfanyl-4H-triazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 175146158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).