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

C30H32ClN5O11 — CID 146276659

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

diethyl 2-benzyl-2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(hydroxyamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]propanedioate (PubChem CID 146276659) has the molecular formula C30H32ClN5O11 and a molecular weight of 674.06 g/mol. Its IUPAC name is diethyl 2-benzyl-2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(hydroxyamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]propanedioate.

Molecular Properties

• Compound Name: diethyl 2-benzyl-2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(hydroxyamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]propanedioate
• PubChem CID: 146276659
• Molecular Formula: C30H32ClN5O11
• Molecular Weight: 674.06 g/mol
• Exact Mass: 673.18
• IUPAC Name: diethyl 2-benzyl-2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(hydroxyamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]propanedioate
• SMILES: C#C[C@@]1(OC(C)=O)[C@@H](COC(Cc2ccccc2)(C(=O)OCC)C(=O)OCC)O[C@@H](n2cnc3c(NO)nc(Cl)nc32)[C@@H]1OC(C)=O
• InChI: InChI=1S/C30H32ClN5O11/c1-6-29(47-18(5)38)20(15-44-30(26(39)42-7-2,27(40)43-8-3)14-19-12-10-9-11-13-19)46-25(22(29)45-17(4)37)36-16-32-21-23(35-41)33-28(31)34-24(21)36/h1,9-13,16,20,22,25,41H,7-8,14-15H2,2-5H3,(H,33,34,35)/t20-,22+,25-,29-/m1/s1
• InChIKey: KOCAJASPNVDQII-RYVXYRFYSA-N
• XLogP: 2.17
• TPSA: 199.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.06
LogP ≤ 5	2.17
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 2-benzyl-2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(hydroxyamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]propanedioate?

The IUPAC name of diethyl 2-benzyl-2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(hydroxyamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]propanedioate (CID 146276659) is diethyl 2-benzyl-2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(hydroxyamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]propanedioate.

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

The canonical SMILES for diethyl 2-benzyl-2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(hydroxyamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]propanedioate is C#C[C@@]1(OC(C)=O)[C@@H](COC(Cc2ccccc2)(C(=O)OCC)C(=O)OCC)O[C@@H](n2cnc3c(NO)nc(Cl)nc32)[C@@H]1OC(C)=O.

What is the InChIKey of diethyl 2-benzyl-2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(hydroxyamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]propanedioate?

The InChIKey is KOCAJASPNVDQII-RYVXYRFYSA-N. The full InChI is InChI=1S/C30H32ClN5O11/c1-6-29(47-18(5)38)20(15-44-30(26(39)42-7-2,27(40)43-8-3)14-19-12-10-9-11-13-19)46-25(22(29)45-17(4)37)36-16-32-21-23(35-41)33-28(31)34-24(21)36/h1,9-13,16,20,22,25,41H,7-8,14-15H2,2-5H3,(H,33,34,35)/t20-,22+,25-,29-/m1/s1.

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

diethyl 2-benzyl-2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(hydroxyamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]propanedioate has a molecular weight of 674.06 g/mol, XLogP of 2.17, 13 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-benzyl-2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(hydroxyamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]propanedioate is sourced from PubChem (CID 146276659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).