diethyl 2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]propanedioate

C35H40ClN7O11 — CID 146282741

About diethyl 2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]propanedioate

diethyl 2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]propanedioate (PubChem CID 146282741) has the molecular formula C35H40ClN7O11 and a molecular weight of 770.20 g/mol. Its IUPAC name is diethyl 2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]propanedioate.

Molecular Properties

• Compound Name: diethyl 2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]propanedioate
• PubChem CID: 146282741
• Molecular Formula: C35H40ClN7O11
• Molecular Weight: 770.20 g/mol
• Exact Mass: 769.25
• IUPAC Name: diethyl 2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]propanedioate
• SMILES: C#C[C@@]1(OC(C)=O)[C@@H](COC(Cc2ccc(N3CCCNC3=O)cc2)(C(=O)OCC)C(=O)OCC)O[C@@H](n2cnc3c(NC)nc(Cl)nc32)[C@@H]1OC(C)=O
• InChI: InChI=1S/C35H40ClN7O11/c1-7-34(54-21(5)45)24(53-29(26(34)52-20(4)44)43-19-39-25-27(37-6)40-32(36)41-28(25)43)18-51-35(30(46)49-8-2,31(47)50-9-3)17-22-11-13-23(14-12-22)42-16-10-15-38-33(42)48/h1,11-14,19,24,26,29H,8-10,15-18H2,2-6H3,(H,38,48)(H,37,40,41)/t24-,26+,29-,34-/m1/s1
• InChIKey: UJCICGXGPXZNGX-IQZSCNAHSA-N
• XLogP: 2.33
• TPSA: 211.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.20
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]propanedioate?

The IUPAC name of diethyl 2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]propanedioate (CID 146282741) is diethyl 2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]propanedioate.

What is the SMILES notation for diethyl 2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]propanedioate?

The canonical SMILES for diethyl 2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]propanedioate is C#C[C@@]1(OC(C)=O)[C@@H](COC(Cc2ccc(N3CCCNC3=O)cc2)(C(=O)OCC)C(=O)OCC)O[C@@H](n2cnc3c(NC)nc(Cl)nc32)[C@@H]1OC(C)=O.

What is the InChIKey of diethyl 2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]propanedioate?

The InChIKey is UJCICGXGPXZNGX-IQZSCNAHSA-N. The full InChI is InChI=1S/C35H40ClN7O11/c1-7-34(54-21(5)45)24(53-29(26(34)52-20(4)44)43-19-39-25-27(37-6)40-32(36)41-28(25)43)18-51-35(30(46)49-8-2,31(47)50-9-3)17-22-11-13-23(14-12-22)42-16-10-15-38-33(42)48/h1,11-14,19,24,26,29H,8-10,15-18H2,2-6H3,(H,38,48)(H,37,40,41)/t24-,26+,29-,34-/m1/s1.

What are the key properties of diethyl 2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]propanedioate?

diethyl 2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]propanedioate has a molecular weight of 770.20 g/mol, XLogP of 2.33, 14 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]propanedioate is sourced from PubChem (CID 146282741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).