acetylene;(1R,2S,3R,5R)-3-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentane-1,2-diol;prop-1-yne

C68H95N15O4 — CID 160803198

About acetylene;(1R,2S,3R,5R)-3-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentane-1,2-diol;prop-1-yne

acetylene;(1R,2S,3R,5R)-3-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentane-1,2-diol;prop-1-yne (PubChem CID 160803198) has the molecular formula C68H95N15O4 and a molecular weight of 1186.61 g/mol. Its IUPAC name is acetylene;(1R,2S,3R,5R)-3-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentane-1,2-diol;prop-1-yne.

Molecular Properties

• Compound Name: acetylene;(1R,2S,3R,5R)-3-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentane-1,2-diol;prop-1-yne
• PubChem CID: 160803198
• Molecular Formula: C68H95N15O4
• Molecular Weight: 1186.61 g/mol
• Exact Mass: 1185.77
• IUPAC Name: acetylene;(1R,2S,3R,5R)-3-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentane-1,2-diol;prop-1-yne
• SMILES: C#C.C#CC.CC(C)N(C[C@H]1C[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(CCc2nc3ccc(C(C)(C)C)cc3[nH]2)C1.CC(C)N(C[C@H]1C[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(CCc2nc3ccc(C(C)(C)C)cc3[nH]2)C1
• InChI: InChI=1S/C32H45N7O2.C31H44N8O2.C3H4.C2H2/c1-18(2)39(16-20-14-26(29(41)28(20)40)38-11-10-23-30(33)34-17-35-31(23)38)22-12-19(13-22)6-9-27-36-24-8-7-21(32(3,4)5)15-25(24)37-27;1-17(2)38(14-19-12-24(28(41)27(19)40)39-16-35-26-29(32)33-15-34-30(26)39)21-10-18(11-21)6-9-25-36-22-8-7-20(31(3,4)5)13-23(22)37-25;1-3-2;1-2/h7-8,10-11,15,17-20,22,26,28-29,40-41H,6,9,12-14,16H2,1-5H3,(H,36,37)(H2,33,34,35);7-8,13,15-19,21,24,27-28,40-41H,6,9-12,14H2,1-5H3,(H,36,37)(H2,32,33,34);1H,2H3;1-2H/t19?,20-,22?,26-,28-,29+;18?,19-,21?,24-,27-,28+;;/m11../s1
• InChIKey: SDIVZIQXZDMNTC-HVDRFQDWSA-N
• XLogP: 9.47
• TPSA: 271.11 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1186.61
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetylene;(1R,2S,3R,5R)-3-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentane-1,2-diol;prop-1-yne?

The IUPAC name of acetylene;(1R,2S,3R,5R)-3-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentane-1,2-diol;prop-1-yne (CID 160803198) is acetylene;(1R,2S,3R,5R)-3-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentane-1,2-diol;prop-1-yne.

What is the SMILES notation for acetylene;(1R,2S,3R,5R)-3-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentane-1,2-diol;prop-1-yne?

The canonical SMILES for acetylene;(1R,2S,3R,5R)-3-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentane-1,2-diol;prop-1-yne is C#C.C#CC.CC(C)N(C[C@H]1C[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(CCc2nc3ccc(C(C)(C)C)cc3[nH]2)C1.CC(C)N(C[C@H]1C[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(CCc2nc3ccc(C(C)(C)C)cc3[nH]2)C1.

What is the InChIKey of acetylene;(1R,2S,3R,5R)-3-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentane-1,2-diol;prop-1-yne?

The InChIKey is SDIVZIQXZDMNTC-HVDRFQDWSA-N. The full InChI is InChI=1S/C32H45N7O2.C31H44N8O2.C3H4.C2H2/c1-18(2)39(16-20-14-26(29(41)28(20)40)38-11-10-23-30(33)34-17-35-31(23)38)22-12-19(13-22)6-9-27-36-24-8-7-21(32(3,4)5)15-25(24)37-27;1-17(2)38(14-19-12-24(28(41)27(19)40)39-16-35-26-29(32)33-15-34-30(26)39)21-10-18(11-21)6-9-25-36-22-8-7-20(31(3,4)5)13-23(22)37-25;1-3-2;1-2/h7-8,10-11,15,17-20,22,26,28-29,40-41H,6,9,12-14,16H2,1-5H3,(H,36,37)(H2,33,34,35);7-8,13,15-19,21,24,27-28,40-41H,6,9-12,14H2,1-5H3,(H,36,37)(H2,32,33,34);1H,2H3;1-2H/t19?,20-,22?,26-,28-,29+;18?,19-,21?,24-,27-,28+;;/m11../s1.

What are the key properties of acetylene;(1R,2S,3R,5R)-3-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentane-1,2-diol;prop-1-yne?

acetylene;(1R,2S,3R,5R)-3-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentane-1,2-diol;prop-1-yne has a molecular weight of 1186.61 g/mol, XLogP of 9.47, 16 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;(1R,2S,3R,5R)-3-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentane-1,2-diol;prop-1-yne is sourced from PubChem (CID 160803198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).