2-[(5R)-3,4-diacetyloxy-5-[6-amino-8-[3-[[(4S,6R)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]prop-1-ynyl]purin-9-yl]oxolan-3-yl]ethyl acetate

C43H56N8O13 — CID 170722821

About 2-[(5R)-3,4-diacetyloxy-5-[6-amino-8-[3-[[(4S,6R)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]prop-1-ynyl]purin-9-yl]oxolan-3-yl]ethyl acetate

2-[(5R)-3,4-diacetyloxy-5-[6-amino-8-[3-[[(4S,6R)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]prop-1-ynyl]purin-9-yl]oxolan-3-yl]ethyl acetate (PubChem CID 170722821) has the molecular formula C43H56N8O13 and a molecular weight of 892.96 g/mol. Its IUPAC name is 2-[(5R)-3,4-diacetyloxy-5-[6-amino-8-[3-[[(4S,6R)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]prop-1-ynyl]purin-9-yl]oxolan-3-yl]ethyl acetate.

Molecular Properties

• Compound Name: 2-[(5R)-3,4-diacetyloxy-5-[6-amino-8-[3-[[(4S,6R)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]prop-1-ynyl]purin-9-yl]oxolan-3-yl]ethyl acetate
• PubChem CID: 170722821
• Molecular Formula: C43H56N8O13
• Molecular Weight: 892.96 g/mol
• Exact Mass: 892.40
• IUPAC Name: 2-[(5R)-3,4-diacetyloxy-5-[6-amino-8-[3-[[(4S,6R)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]prop-1-ynyl]purin-9-yl]oxolan-3-yl]ethyl acetate
• SMILES: CC(=O)OCCC1(OC(C)=O)CO[C@@H](n2c(C#CCN(CCCNC(=O)OC(C)(C)C)C[C@H]3O[C@@H](c4cccc(C(N)=O)c4)C4OC(C)(C)OC43)nc3c(N)ncnc32)C1OC(C)=O
• InChI: InChI=1S/C43H56N8O13/c1-24(52)57-19-15-43(61-26(3)54)22-58-39(35(43)59-25(2)53)51-30(49-31-36(44)47-23-48-38(31)51)14-10-17-50(18-11-16-46-40(56)64-41(4,5)6)21-29-33-34(63-42(7,8)62-33)32(60-29)27-12-9-13-28(20-27)37(45)55/h9,12-13,20,23,29,32-35,39H,11,15-19,21-22H2,1-8H3,(H2,45,55)(H,46,56)(H2,44,47,48)/t29-,32+,33?,34?,35?,39-,43?/m1/s1
• InChIKey: QTTGMEGUSGXBKX-QVDPAZEPSA-N
• XLogP: 2.45
• TPSA: 270.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	892.96
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5R)-3,4-diacetyloxy-5-[6-amino-8-[3-[[(4S,6R)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]prop-1-ynyl]purin-9-yl]oxolan-3-yl]ethyl acetate?

The IUPAC name of 2-[(5R)-3,4-diacetyloxy-5-[6-amino-8-[3-[[(4S,6R)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]prop-1-ynyl]purin-9-yl]oxolan-3-yl]ethyl acetate (CID 170722821) is 2-[(5R)-3,4-diacetyloxy-5-[6-amino-8-[3-[[(4S,6R)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]prop-1-ynyl]purin-9-yl]oxolan-3-yl]ethyl acetate.

What is the SMILES notation for 2-[(5R)-3,4-diacetyloxy-5-[6-amino-8-[3-[[(4S,6R)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]prop-1-ynyl]purin-9-yl]oxolan-3-yl]ethyl acetate?

The canonical SMILES for 2-[(5R)-3,4-diacetyloxy-5-[6-amino-8-[3-[[(4S,6R)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]prop-1-ynyl]purin-9-yl]oxolan-3-yl]ethyl acetate is CC(=O)OCCC1(OC(C)=O)CO[C@@H](n2c(C#CCN(CCCNC(=O)OC(C)(C)C)C[C@H]3O[C@@H](c4cccc(C(N)=O)c4)C4OC(C)(C)OC43)nc3c(N)ncnc32)C1OC(C)=O.

What is the InChIKey of 2-[(5R)-3,4-diacetyloxy-5-[6-amino-8-[3-[[(4S,6R)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]prop-1-ynyl]purin-9-yl]oxolan-3-yl]ethyl acetate?

The InChIKey is QTTGMEGUSGXBKX-QVDPAZEPSA-N. The full InChI is InChI=1S/C43H56N8O13/c1-24(52)57-19-15-43(61-26(3)54)22-58-39(35(43)59-25(2)53)51-30(49-31-36(44)47-23-48-38(31)51)14-10-17-50(18-11-16-46-40(56)64-41(4,5)6)21-29-33-34(63-42(7,8)62-33)32(60-29)27-12-9-13-28(20-27)37(45)55/h9,12-13,20,23,29,32-35,39H,11,15-19,21-22H2,1-8H3,(H2,45,55)(H,46,56)(H2,44,47,48)/t29-,32+,33?,34?,35?,39-,43?/m1/s1.

What are the key properties of 2-[(5R)-3,4-diacetyloxy-5-[6-amino-8-[3-[[(4S,6R)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]prop-1-ynyl]purin-9-yl]oxolan-3-yl]ethyl acetate?

2-[(5R)-3,4-diacetyloxy-5-[6-amino-8-[3-[[(4S,6R)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]prop-1-ynyl]purin-9-yl]oxolan-3-yl]ethyl acetate has a molecular weight of 892.96 g/mol, XLogP of 2.45, 15 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5R)-3,4-diacetyloxy-5-[6-amino-8-[3-[[(4S,6R)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]prop-1-ynyl]purin-9-yl]oxolan-3-yl]ethyl acetate is sourced from PubChem (CID 170722821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).