(3aR,4S,6R,6aS)-2,2-dimethyl-6-(7-phenoxy-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol

C21H25N5O4S — CID 71526431

IUPAC(3aR,4S,6R,6aS)-2,2-dimethyl-6-(7-phenoxy-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
SMILESCCCSc1nc(Oc2ccccc2)c2nnn([C@@H]3C[C@H](O)[C@H]4OC(C)(C)O[C@H]43)c2n1
InChIInChI=1S/C21H25N5O4S/c1-4-10-31-20-22-18-15(19(23-20)28-12-8-6-5-7-9-12)24-25-26(18)13-11-14(27)17-16(13)29-21(2,3)30-17/h5-9,13-14,16-17,27H,4,10-11H2,1-3H3/t13-,14+,16+,17-/m1/s1
InChIKeyYCKCBSKLFRJQNP-YQFWSFKMSA-N
MW443.53 g/mol
LogP3.34
Rot. Bonds6

About (3aR,4S,6R,6aS)-2,2-dimethyl-6-(7-phenoxy-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol

(3aR,4S,6R,6aS)-2,2-dimethyl-6-(7-phenoxy-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol (PubChem CID 71526431) has the molecular formula C21H25N5O4S and a molecular weight of 443.53 g/mol. Its IUPAC name is (3aR,4S,6R,6aS)-2,2-dimethyl-6-(7-phenoxy-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol.

Molecular Properties

Compound Name(3aR,4S,6R,6aS)-2,2-dimethyl-6-(7-phenoxy-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
PubChem CID71526431
Molecular FormulaC21H25N5O4S
Molecular Weight443.53 g/mol
Exact Mass443.16
IUPAC Name(3aR,4S,6R,6aS)-2,2-dimethyl-6-(7-phenoxy-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
SMILESCCCSc1nc(Oc2ccccc2)c2nnn([C@@H]3C[C@H](O)[C@H]4OC(C)(C)O[C@H]43)c2n1
InChIInChI=1S/C21H25N5O4S/c1-4-10-31-20-22-18-15(19(23-20)28-12-8-6-5-7-9-12)24-25-26(18)13-11-14(27)17-16(13)29-21(2,3)30-17/h5-9,13-14,16-17,27H,4,10-11H2,1-3H3/t13-,14+,16+,17-/m1/s1
InChIKeyYCKCBSKLFRJQNP-YQFWSFKMSA-N
XLogP3.34
TPSA104.41 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (3aR,4S,6R,6aS)-2,2-dimethyl-6-(7-phenoxy-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6R,6aS)-2,2-dimethyl-6-(7-phenoxy-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
The IUPAC name of (3aR,4S,6R,6aS)-2,2-dimethyl-6-(7-phenoxy-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol (CID 71526431) is (3aR,4S,6R,6aS)-2,2-dimethyl-6-(7-phenoxy-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol.
What is the SMILES notation for (3aR,4S,6R,6aS)-2,2-dimethyl-6-(7-phenoxy-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
The canonical SMILES for (3aR,4S,6R,6aS)-2,2-dimethyl-6-(7-phenoxy-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol is CCCSc1nc(Oc2ccccc2)c2nnn([C@@H]3C[C@H](O)[C@H]4OC(C)(C)O[C@H]43)c2n1.
What is the InChIKey of (3aR,4S,6R,6aS)-2,2-dimethyl-6-(7-phenoxy-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
The InChIKey is YCKCBSKLFRJQNP-YQFWSFKMSA-N. The full InChI is InChI=1S/C21H25N5O4S/c1-4-10-31-20-22-18-15(19(23-20)28-12-8-6-5-7-9-12)24-25-26(18)13-11-14(27)17-16(13)29-21(2,3)30-17/h5-9,13-14,16-17,27H,4,10-11H2,1-3H3/t13-,14+,16+,17-/m1/s1.
What are the key properties of (3aR,4S,6R,6aS)-2,2-dimethyl-6-(7-phenoxy-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
(3aR,4S,6R,6aS)-2,2-dimethyl-6-(7-phenoxy-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol has a molecular weight of 443.53 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6R,6aS)-2,2-dimethyl-6-(7-phenoxy-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol is sourced from PubChem (CID 71526431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).