3-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-(2H-tetrazol-5-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine;3-[(3aS,4R,6S,6aR)-6-isocyano-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine;azido(trimethyl)stannane;methane;sulfane

C56H84N20O4S4Sn — CID 161435107

IUPAC3-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-(2H-tetrazol-5-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine;3-[(3aS,4R,6S,6aR)-6-isocyano-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine;azido(trimethyl)stannane;methane;sulfane
SMILESC.C.C.CCCSc1nc(N[C@@H]2C[C@H]2c2ccccc2)c2nnn([C@@H]3C[C@H](c4nn[nH]n4)[C@H]4OC(C)(C)O[C@H]43)c2n1.C[Sn](C)(C)N=[N+]=[N-].S.S.[C-]#[N+][C@H]1C[C@@H](n2nnc3c(N[C@@H]4C[C@H]4c4ccccc4)nc(SCCC)nc32)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C25H30N10O2S.C25H29N7O2S.3CH4.3CH3.N3.2H2S.Sn/c1-4-10-38-24-27-22(26-16-11-14(16)13-8-6-5-7-9-13)18-23(28-24)35(34-29-18)17-12-15(21-30-32-33-31-21)19-20(17)37-25(2,3)36-19;1-5-11-35-24-28-22(27-16-12-15(16)14-9-7-6-8-10-14)19-23(29-24)32(31-30-19)18-13-17(26-4)20-21(18)34-25(2,3)33-20;;;;;;;1-3-2;;;/h5-9,14-17,19-20H,4,10-12H2,1-3H3,(H,26,27,28)(H,30,31,32,33);6-10,15-18,20-21H,5,11-13H2,1-3H3,(H,27,28,29);3*1H4;3*1H3;;2*1H2;/q;;;;;;;;-1;;;+1/t14-,15-,16+,17+,19+,20-;15-,16+,17-,18+,20+,21-;;;;;;;;;;/m00........../s1
InChIKeyXSPQVGBPKGJJHW-ORCBWFLSSA-N
MW1348.40 g/mol
LogP12.16
Rot. Bonds16

About 3-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-(2H-tetrazol-5-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine;3-[(3aS,4R,6S,6aR)-6-isocyano-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine;azido(trimethyl)stannane;methane;sulfane

3-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-(2H-tetrazol-5-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine;3-[(3aS,4R,6S,6aR)-6-isocyano-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine;azido(trimethyl)stannane;methane;sulfane (PubChem CID 161435107) has the molecular formula C56H84N20O4S4Sn and a molecular weight of 1348.40 g/mol. Its IUPAC name is 3-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-(2H-tetrazol-5-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine;3-[(3aS,4R,6S,6aR)-6-isocyano-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine;azido(trimethyl)stannane;methane;sulfane.

Molecular Properties

Compound Name3-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-(2H-tetrazol-5-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine;3-[(3aS,4R,6S,6aR)-6-isocyano-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine;azido(trimethyl)stannane;methane;sulfane
PubChem CID161435107
Molecular FormulaC56H84N20O4S4Sn
Molecular Weight1348.40 g/mol
Exact Mass1348.49
IUPAC Name3-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-(2H-tetrazol-5-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine;3-[(3aS,4R,6S,6aR)-6-isocyano-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine;azido(trimethyl)stannane;methane;sulfane
SMILESC.C.C.CCCSc1nc(N[C@@H]2C[C@H]2c2ccccc2)c2nnn([C@@H]3C[C@H](c4nn[nH]n4)[C@H]4OC(C)(C)O[C@H]43)c2n1.C[Sn](C)(C)N=[N+]=[N-].S.S.[C-]#[N+][C@H]1C[C@@H](n2nnc3c(N[C@@H]4C[C@H]4c4ccccc4)nc(SCCC)nc32)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C25H30N10O2S.C25H29N7O2S.3CH4.3CH3.N3.2H2S.Sn/c1-4-10-38-24-27-22(26-16-11-14(16)13-8-6-5-7-9-13)18-23(28-24)35(34-29-18)17-12-15(21-30-32-33-31-21)19-20(17)37-25(2,3)36-19;1-5-11-35-24-28-22(27-16-12-15(16)14-9-7-6-8-10-14)19-23(29-24)32(31-30-19)18-13-17(26-4)20-21(18)34-25(2,3)33-20;;;;;;;1-3-2;;;/h5-9,14-17,19-20H,4,10-12H2,1-3H3,(H,26,27,28)(H,30,31,32,33);6-10,15-18,20-21H,5,11-13H2,1-3H3,(H,27,28,29);3*1H4;3*1H3;;2*1H2;/q;;;;;;;;-1;;;+1/t14-,15-,16+,17+,19+,20-;15-,16+,17-,18+,20+,21-;;;;;;;;;;/m00........../s1
InChIKeyXSPQVGBPKGJJHW-ORCBWFLSSA-N
XLogP12.16
TPSA281.54 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds16
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001348.40
LogP ≤ 512.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 3-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-(2H-tetrazol-5-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine;3-[(3aS,4R,6S,6aR)-6-isocyano-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine;azido(trimethyl)stannane;methane;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-(2H-tetrazol-5-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine;3-[(3aS,4R,6S,6aR)-6-isocyano-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine;azido(trimethyl)stannane;methane;sulfane?
The IUPAC name of 3-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-(2H-tetrazol-5-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine;3-[(3aS,4R,6S,6aR)-6-isocyano-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine;azido(trimethyl)stannane;methane;sulfane (CID 161435107) is 3-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-(2H-tetrazol-5-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine;3-[(3aS,4R,6S,6aR)-6-isocyano-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine;azido(trimethyl)stannane;methane;sulfane.
What is the SMILES notation for 3-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-(2H-tetrazol-5-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine;3-[(3aS,4R,6S,6aR)-6-isocyano-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine;azido(trimethyl)stannane;methane;sulfane?
The canonical SMILES for 3-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-(2H-tetrazol-5-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine;3-[(3aS,4R,6S,6aR)-6-isocyano-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine;azido(trimethyl)stannane;methane;sulfane is C.C.C.CCCSc1nc(N[C@@H]2C[C@H]2c2ccccc2)c2nnn([C@@H]3C[C@H](c4nn[nH]n4)[C@H]4OC(C)(C)O[C@H]43)c2n1.C[Sn](C)(C)N=[N+]=[N-].S.S.[C-]#[N+][C@H]1C[C@@H](n2nnc3c(N[C@@H]4C[C@H]4c4ccccc4)nc(SCCC)nc32)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of 3-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-(2H-tetrazol-5-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine;3-[(3aS,4R,6S,6aR)-6-isocyano-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine;azido(trimethyl)stannane;methane;sulfane?
The InChIKey is XSPQVGBPKGJJHW-ORCBWFLSSA-N. The full InChI is InChI=1S/C25H30N10O2S.C25H29N7O2S.3CH4.3CH3.N3.2H2S.Sn/c1-4-10-38-24-27-22(26-16-11-14(16)13-8-6-5-7-9-13)18-23(28-24)35(34-29-18)17-12-15(21-30-32-33-31-21)19-20(17)37-25(2,3)36-19;1-5-11-35-24-28-22(27-16-12-15(16)14-9-7-6-8-10-14)19-23(29-24)32(31-30-19)18-13-17(26-4)20-21(18)34-25(2,3)33-20;;;;;;;1-3-2;;;/h5-9,14-17,19-20H,4,10-12H2,1-3H3,(H,26,27,28)(H,30,31,32,33);6-10,15-18,20-21H,5,11-13H2,1-3H3,(H,27,28,29);3*1H4;3*1H3;;2*1H2;/q;;;;;;;;-1;;;+1/t14-,15-,16+,17+,19+,20-;15-,16+,17-,18+,20+,21-;;;;;;;;;;/m00........../s1.
What are the key properties of 3-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-(2H-tetrazol-5-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine;3-[(3aS,4R,6S,6aR)-6-isocyano-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine;azido(trimethyl)stannane;methane;sulfane?
3-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-(2H-tetrazol-5-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine;3-[(3aS,4R,6S,6aR)-6-isocyano-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine;azido(trimethyl)stannane;methane;sulfane has a molecular weight of 1348.40 g/mol, XLogP of 12.16, 16 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-(2H-tetrazol-5-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine;3-[(3aS,4R,6S,6aR)-6-isocyano-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine;azido(trimethyl)stannane;methane;sulfane is sourced from PubChem (CID 161435107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).