diethyl 2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(2-hydroxyethylamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]-2-(thiophen-3-ylmethyl)propanedioate

C30H34ClN5O11S — CID 146276707

About diethyl 2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(2-hydroxyethylamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]-2-(thiophen-3-ylmethyl)propanedioate

diethyl 2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(2-hydroxyethylamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]-2-(thiophen-3-ylmethyl)propanedioate (PubChem CID 146276707) has the molecular formula C30H34ClN5O11S and a molecular weight of 708.15 g/mol. Its IUPAC name is diethyl 2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(2-hydroxyethylamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]-2-(thiophen-3-ylmethyl)propanedioate.

Molecular Properties

• Compound Name: diethyl 2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(2-hydroxyethylamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]-2-(thiophen-3-ylmethyl)propanedioate
• PubChem CID: 146276707
• Molecular Formula: C30H34ClN5O11S
• Molecular Weight: 708.15 g/mol
• Exact Mass: 707.17
• IUPAC Name: diethyl 2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(2-hydroxyethylamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]-2-(thiophen-3-ylmethyl)propanedioate
• SMILES: C#C[C@@]1(OC(C)=O)[C@@H](COC(Cc2ccsc2)(C(=O)OCC)C(=O)OCC)O[C@@H](n2cnc3c(NCCO)nc(Cl)nc32)[C@@H]1OC(C)=O
• InChI: InChI=1S/C30H34ClN5O11S/c1-6-29(47-18(5)39)20(14-44-30(26(40)42-7-2,27(41)43-8-3)13-19-9-12-48-15-19)46-25(22(29)45-17(4)38)36-16-33-21-23(32-10-11-37)34-28(31)35-24(21)36/h1,9,12,15-16,20,22,25,37H,7-8,10-11,13-14H2,2-5H3,(H,32,34,35)/t20-,22+,25-,29-/m1/s1
• InChIKey: VWXIQPRBFPVAEV-RYVXYRFYSA-N
• XLogP: 1.83
• TPSA: 199.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.15
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

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-(2-hydroxyethylamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]-2-(thiophen-3-ylmethyl)propanedioate?

The IUPAC name of diethyl 2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(2-hydroxyethylamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]-2-(thiophen-3-ylmethyl)propanedioate (CID 146276707) is diethyl 2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(2-hydroxyethylamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]-2-(thiophen-3-ylmethyl)propanedioate.

What is the SMILES notation for diethyl 2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(2-hydroxyethylamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]-2-(thiophen-3-ylmethyl)propanedioate?

The canonical SMILES for diethyl 2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(2-hydroxyethylamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]-2-(thiophen-3-ylmethyl)propanedioate is C#C[C@@]1(OC(C)=O)[C@@H](COC(Cc2ccsc2)(C(=O)OCC)C(=O)OCC)O[C@@H](n2cnc3c(NCCO)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-(2-hydroxyethylamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]-2-(thiophen-3-ylmethyl)propanedioate?

The InChIKey is VWXIQPRBFPVAEV-RYVXYRFYSA-N. The full InChI is InChI=1S/C30H34ClN5O11S/c1-6-29(47-18(5)39)20(14-44-30(26(40)42-7-2,27(41)43-8-3)13-19-9-12-48-15-19)46-25(22(29)45-17(4)38)36-16-33-21-23(32-10-11-37)34-28(31)35-24(21)36/h1,9,12,15-16,20,22,25,37H,7-8,10-11,13-14H2,2-5H3,(H,32,34,35)/t20-,22+,25-,29-/m1/s1.

What are the key properties of diethyl 2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(2-hydroxyethylamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]-2-(thiophen-3-ylmethyl)propanedioate?

diethyl 2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(2-hydroxyethylamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]-2-(thiophen-3-ylmethyl)propanedioate has a molecular weight of 708.15 g/mol, XLogP of 1.83, 15 rotatable bonds, 2 hydrogen bond donors, and 17 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-(2-hydroxyethylamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]-2-(thiophen-3-ylmethyl)propanedioate is sourced from PubChem (CID 146276707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).