(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(3-methyl-12-methylsulfanyl-3,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-7-yl)oxolane-3,4-diol

C15H18N4O4S — CID 134229903

IUPAC(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(3-methyl-12-methylsulfanyl-3,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-7-yl)oxolane-3,4-diol
SMILESCSc1ncnc2c1c1c(ccn1C)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H18N4O4S/c1-18-4-3-7-10(18)9-13(16-6-17-14(9)24-2)19(7)15-12(22)11(21)8(5-20)23-15/h3-4,6,8,11-12,15,20-22H,5H2,1-2H3/t8-,11-,12-,15-/m1/s1
InChIKeyUZNOKGGVHLKRMJ-PMXXHBEXSA-N
MW350.40 g/mol
LogP0.26
Rot. Bonds3

About (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(3-methyl-12-methylsulfanyl-3,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-7-yl)oxolane-3,4-diol

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(3-methyl-12-methylsulfanyl-3,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-7-yl)oxolane-3,4-diol (PubChem CID 134229903) has the molecular formula C15H18N4O4S and a molecular weight of 350.40 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(3-methyl-12-methylsulfanyl-3,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-7-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(3-methyl-12-methylsulfanyl-3,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-7-yl)oxolane-3,4-diol
PubChem CID134229903
Molecular FormulaC15H18N4O4S
Molecular Weight350.40 g/mol
Exact Mass350.10
IUPAC Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(3-methyl-12-methylsulfanyl-3,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-7-yl)oxolane-3,4-diol
SMILESCSc1ncnc2c1c1c(ccn1C)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H18N4O4S/c1-18-4-3-7-10(18)9-13(16-6-17-14(9)24-2)19(7)15-12(22)11(21)8(5-20)23-15/h3-4,6,8,11-12,15,20-22H,5H2,1-2H3/t8-,11-,12-,15-/m1/s1
InChIKeyUZNOKGGVHLKRMJ-PMXXHBEXSA-N
XLogP0.26
TPSA105.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(3-methyl-12-methylsulfanyl-3,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-7-yl)oxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(3-methyl-12-methylsulfanyl-3,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-7-yl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(3-methyl-12-methylsulfanyl-3,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-7-yl)oxolane-3,4-diol (CID 134229903) is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(3-methyl-12-methylsulfanyl-3,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-7-yl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(3-methyl-12-methylsulfanyl-3,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-7-yl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(3-methyl-12-methylsulfanyl-3,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-7-yl)oxolane-3,4-diol is CSc1ncnc2c1c1c(ccn1C)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(3-methyl-12-methylsulfanyl-3,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-7-yl)oxolane-3,4-diol?
The InChIKey is UZNOKGGVHLKRMJ-PMXXHBEXSA-N. The full InChI is InChI=1S/C15H18N4O4S/c1-18-4-3-7-10(18)9-13(16-6-17-14(9)24-2)19(7)15-12(22)11(21)8(5-20)23-15/h3-4,6,8,11-12,15,20-22H,5H2,1-2H3/t8-,11-,12-,15-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(3-methyl-12-methylsulfanyl-3,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-7-yl)oxolane-3,4-diol?
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(3-methyl-12-methylsulfanyl-3,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-7-yl)oxolane-3,4-diol has a molecular weight of 350.40 g/mol, XLogP of 0.26, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(3-methyl-12-methylsulfanyl-3,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-7-yl)oxolane-3,4-diol is sourced from PubChem (CID 134229903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).