[(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3-(2-amino-3-methylbutanoyl)oxy-4-hydroxy-4-methyloxolan-2-yl]methyl 2-amino-3-methylbutanoate dichloride

C21H32Cl3N7O6-2 — CID 11330726

About [(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3-(2-amino-3-methylbutanoyl)oxy-4-hydroxy-4-methyloxolan-2-yl]methyl 2-amino-3-methylbutanoate dichloride

[(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3-(2-amino-3-methylbutanoyl)oxy-4-hydroxy-4-methyloxolan-2-yl]methyl 2-amino-3-methylbutanoate dichloride (PubChem CID 11330726) has the molecular formula C21H32Cl3N7O6-2 and a molecular weight of 584.89 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3-(2-amino-3-methylbutanoyl)oxy-4-hydroxy-4-methyloxolan-2-yl]methyl 2-amino-3-methylbutanoate dichloride.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3-(2-amino-3-methylbutanoyl)oxy-4-hydroxy-4-methyloxolan-2-yl]methyl 2-amino-3-methylbutanoate dichloride
• PubChem CID: 11330726
• Molecular Formula: C21H32Cl3N7O6-2
• Molecular Weight: 584.89 g/mol
• Exact Mass: 583.15
• IUPAC Name: [(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3-(2-amino-3-methylbutanoyl)oxy-4-hydroxy-4-methyloxolan-2-yl]methyl 2-amino-3-methylbutanoate dichloride
• SMILES: CC(C)C(N)C(=O)OC[C@H]1O[C@@H](n2cnc3c(Cl)nc(N)nc32)[C@](C)(O)[C@@H]1OC(=O)C(N)C(C)C.[Cl-].[Cl-]
• InChI: InChI=1S/C21H32ClN7O6.2ClH/c1-8(2)11(23)17(30)33-6-10-14(35-18(31)12(24)9(3)4)21(5,32)19(34-10)29-7-26-13-15(22)27-20(25)28-16(13)29;;/h7-12,14,19,32H,6,23-24H2,1-5H3,(H2,25,27,28);2*1H/p-2/t10-,11?,12?,14-,19-,21-;;/m1../s1
• InChIKey: BUZKNLWKACEMDR-PDQNTZCQSA-L
• XLogP: -5.86
• TPSA: 203.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.89
LogP ≤ 5	-5.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3-(2-amino-3-methylbutanoyl)oxy-4-hydroxy-4-methyloxolan-2-yl]methyl 2-amino-3-methylbutanoate dichloride?

The IUPAC name of [(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3-(2-amino-3-methylbutanoyl)oxy-4-hydroxy-4-methyloxolan-2-yl]methyl 2-amino-3-methylbutanoate dichloride (CID 11330726) is [(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3-(2-amino-3-methylbutanoyl)oxy-4-hydroxy-4-methyloxolan-2-yl]methyl 2-amino-3-methylbutanoate dichloride.

What is the SMILES notation for [(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3-(2-amino-3-methylbutanoyl)oxy-4-hydroxy-4-methyloxolan-2-yl]methyl 2-amino-3-methylbutanoate dichloride?

The canonical SMILES for [(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3-(2-amino-3-methylbutanoyl)oxy-4-hydroxy-4-methyloxolan-2-yl]methyl 2-amino-3-methylbutanoate dichloride is CC(C)C(N)C(=O)OC[C@H]1O[C@@H](n2cnc3c(Cl)nc(N)nc32)[C@](C)(O)[C@@H]1OC(=O)C(N)C(C)C.[Cl-].[Cl-].

What is the InChIKey of [(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3-(2-amino-3-methylbutanoyl)oxy-4-hydroxy-4-methyloxolan-2-yl]methyl 2-amino-3-methylbutanoate dichloride?

The InChIKey is BUZKNLWKACEMDR-PDQNTZCQSA-L. The full InChI is InChI=1S/C21H32ClN7O6.2ClH/c1-8(2)11(23)17(30)33-6-10-14(35-18(31)12(24)9(3)4)21(5,32)19(34-10)29-7-26-13-15(22)27-20(25)28-16(13)29;;/h7-12,14,19,32H,6,23-24H2,1-5H3,(H2,25,27,28);2*1H/p-2/t10-,11?,12?,14-,19-,21-;;/m1../s1.

What are the key properties of [(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3-(2-amino-3-methylbutanoyl)oxy-4-hydroxy-4-methyloxolan-2-yl]methyl 2-amino-3-methylbutanoate dichloride?

[(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3-(2-amino-3-methylbutanoyl)oxy-4-hydroxy-4-methyloxolan-2-yl]methyl 2-amino-3-methylbutanoate dichloride has a molecular weight of 584.89 g/mol, XLogP of -5.86, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3-(2-amino-3-methylbutanoyl)oxy-4-hydroxy-4-methyloxolan-2-yl]methyl 2-amino-3-methylbutanoate dichloride is sourced from PubChem (CID 11330726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).