(2R,3S,4R,5R)-5-[6-amino-2-[4-[[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethylamino]methyl]anilino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

C31H40N12O6 — CID 157091143

About (2R,3S,4R,5R)-5-[6-amino-2-[4-[[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethylamino]methyl]anilino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

(2R,3S,4R,5R)-5-[6-amino-2-[4-[[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethylamino]methyl]anilino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 157091143) has the molecular formula C31H40N12O6 and a molecular weight of 676.74 g/mol. Its IUPAC name is (2R,3S,4R,5R)-5-[6-amino-2-[4-[[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethylamino]methyl]anilino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.

Molecular Properties

• Compound Name: (2R,3S,4R,5R)-5-[6-amino-2-[4-[[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethylamino]methyl]anilino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
• PubChem CID: 157091143
• Molecular Formula: C31H40N12O6
• Molecular Weight: 676.74 g/mol
• Exact Mass: 676.32
• IUPAC Name: (2R,3S,4R,5R)-5-[6-amino-2-[4-[[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethylamino]methyl]anilino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
• SMILES: CCNC(=O)[C@@H]1O[C@@H](n2cnc3c(N)nc(Nc4ccc(CNCCc5nc6c(c(=O)n(CC)c(=O)n6CC)n5C)cc4)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C31H40N12O6/c1-5-34-27(46)23-21(44)22(45)29(49-23)43-15-35-19-24(32)38-30(39-25(19)43)36-17-10-8-16(9-11-17)14-33-13-12-18-37-26-20(40(18)4)28(47)42(7-3)31(48)41(26)6-2/h8-11,15,21-23,29,33,44-45H,5-7,12-14H2,1-4H3,(H,34,46)(H3,32,36,38,39)/t21-,22+,23+,29+/m0/s1
• InChIKey: AERHEKOIEORYNT-KAMGSVSWSA-N
• XLogP: -0.51
• TPSA: 234.29 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	676.74
LogP ≤ 5	-0.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-5-[6-amino-2-[4-[[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethylamino]methyl]anilino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?

The IUPAC name of (2R,3S,4R,5R)-5-[6-amino-2-[4-[[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethylamino]methyl]anilino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (CID 157091143) is (2R,3S,4R,5R)-5-[6-amino-2-[4-[[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethylamino]methyl]anilino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.

What is the SMILES notation for (2R,3S,4R,5R)-5-[6-amino-2-[4-[[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethylamino]methyl]anilino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?

The canonical SMILES for (2R,3S,4R,5R)-5-[6-amino-2-[4-[[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethylamino]methyl]anilino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is CCNC(=O)[C@@H]1O[C@@H](n2cnc3c(N)nc(Nc4ccc(CNCCc5nc6c(c(=O)n(CC)c(=O)n6CC)n5C)cc4)nc32)[C@H](O)[C@@H]1O.

What is the InChIKey of (2R,3S,4R,5R)-5-[6-amino-2-[4-[[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethylamino]methyl]anilino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?

The InChIKey is AERHEKOIEORYNT-KAMGSVSWSA-N. The full InChI is InChI=1S/C31H40N12O6/c1-5-34-27(46)23-21(44)22(45)29(49-23)43-15-35-19-24(32)38-30(39-25(19)43)36-17-10-8-16(9-11-17)14-33-13-12-18-37-26-20(40(18)4)28(47)42(7-3)31(48)41(26)6-2/h8-11,15,21-23,29,33,44-45H,5-7,12-14H2,1-4H3,(H,34,46)(H3,32,36,38,39)/t21-,22+,23+,29+/m0/s1.

What are the key properties of (2R,3S,4R,5R)-5-[6-amino-2-[4-[[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethylamino]methyl]anilino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?

(2R,3S,4R,5R)-5-[6-amino-2-[4-[[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethylamino]methyl]anilino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 676.74 g/mol, XLogP of -0.51, 12 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R)-5-[6-amino-2-[4-[[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethylamino]methyl]anilino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 157091143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).