3-[(3aS,4R,6R,6aR)-4-[7-(butylamino)-5-pentylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]prop-2-enoic acid

C24H36N6O4S — CID 56609390

IUPAC3-[(3aS,4R,6R,6aR)-4-[7-(butylamino)-5-pentylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]prop-2-enoic acid
SMILESCCCCCSc1nc(NCCCC)c2nnn([C@@H]3C[C@H](C=CC(=O)O)[C@H]4OC(C)(C)O[C@H]43)c2n1
InChIInChI=1S/C24H36N6O4S/c1-5-7-9-13-35-23-26-21(25-12-8-6-2)18-22(27-23)30(29-28-18)16-14-15(10-11-17(31)32)19-20(16)34-24(3,4)33-19/h10-11,15-16,19-20H,5-9,12-14H2,1-4H3,(H,31,32)(H,25,26,27)/t15-,16+,19+,20-/m0/s1
InChIKeyIRKZGGOUEKYPNJ-FIYPYCPBSA-N
MW504.66 g/mol
LogP4.44
Rot. Bonds12

About 3-[(3aS,4R,6R,6aR)-4-[7-(butylamino)-5-pentylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]prop-2-enoic acid

3-[(3aS,4R,6R,6aR)-4-[7-(butylamino)-5-pentylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]prop-2-enoic acid (PubChem CID 56609390) has the molecular formula C24H36N6O4S and a molecular weight of 504.66 g/mol. Its IUPAC name is 3-[(3aS,4R,6R,6aR)-4-[7-(butylamino)-5-pentylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[(3aS,4R,6R,6aR)-4-[7-(butylamino)-5-pentylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]prop-2-enoic acid
PubChem CID56609390
Molecular FormulaC24H36N6O4S
Molecular Weight504.66 g/mol
Exact Mass504.25
IUPAC Name3-[(3aS,4R,6R,6aR)-4-[7-(butylamino)-5-pentylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]prop-2-enoic acid
SMILESCCCCCSc1nc(NCCCC)c2nnn([C@@H]3C[C@H](C=CC(=O)O)[C@H]4OC(C)(C)O[C@H]43)c2n1
InChIInChI=1S/C24H36N6O4S/c1-5-7-9-13-35-23-26-21(25-12-8-6-2)18-22(27-23)30(29-28-18)16-14-15(10-11-17(31)32)19-20(16)34-24(3,4)33-19/h10-11,15-16,19-20H,5-9,12-14H2,1-4H3,(H,31,32)(H,25,26,27)/t15-,16+,19+,20-/m0/s1
InChIKeyIRKZGGOUEKYPNJ-FIYPYCPBSA-N
XLogP4.44
TPSA124.28 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.66
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,4R,6R,6aR)-4-[7-(butylamino)-5-pentylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]prop-2-enoic acid?
The IUPAC name of 3-[(3aS,4R,6R,6aR)-4-[7-(butylamino)-5-pentylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]prop-2-enoic acid (CID 56609390) is 3-[(3aS,4R,6R,6aR)-4-[7-(butylamino)-5-pentylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[(3aS,4R,6R,6aR)-4-[7-(butylamino)-5-pentylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]prop-2-enoic acid?
The canonical SMILES for 3-[(3aS,4R,6R,6aR)-4-[7-(butylamino)-5-pentylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]prop-2-enoic acid is CCCCCSc1nc(NCCCC)c2nnn([C@@H]3C[C@H](C=CC(=O)O)[C@H]4OC(C)(C)O[C@H]43)c2n1.
What is the InChIKey of 3-[(3aS,4R,6R,6aR)-4-[7-(butylamino)-5-pentylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]prop-2-enoic acid?
The InChIKey is IRKZGGOUEKYPNJ-FIYPYCPBSA-N. The full InChI is InChI=1S/C24H36N6O4S/c1-5-7-9-13-35-23-26-21(25-12-8-6-2)18-22(27-23)30(29-28-18)16-14-15(10-11-17(31)32)19-20(16)34-24(3,4)33-19/h10-11,15-16,19-20H,5-9,12-14H2,1-4H3,(H,31,32)(H,25,26,27)/t15-,16+,19+,20-/m0/s1.
What are the key properties of 3-[(3aS,4R,6R,6aR)-4-[7-(butylamino)-5-pentylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]prop-2-enoic acid?
3-[(3aS,4R,6R,6aR)-4-[7-(butylamino)-5-pentylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]prop-2-enoic acid has a molecular weight of 504.66 g/mol, XLogP of 4.44, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,4R,6R,6aR)-4-[7-(butylamino)-5-pentylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]prop-2-enoic acid is sourced from PubChem (CID 56609390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).