[(2R,3R,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-amino-3-methylbutanoyl)oxy-4-hydroxy-4-methyloxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate

C24H37N7O7 — CID 126561679

About [(2R,3R,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-amino-3-methylbutanoyl)oxy-4-hydroxy-4-methyloxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate

[(2R,3R,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-amino-3-methylbutanoyl)oxy-4-hydroxy-4-methyloxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate (PubChem CID 126561679) has the molecular formula C24H37N7O7 and a molecular weight of 535.60 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-amino-3-methylbutanoyl)oxy-4-hydroxy-4-methyloxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-amino-3-methylbutanoyl)oxy-4-hydroxy-4-methyloxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
• PubChem CID: 126561679
• Molecular Formula: C24H37N7O7
• Molecular Weight: 535.60 g/mol
• Exact Mass: 535.28
• IUPAC Name: [(2R,3R,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-amino-3-methylbutanoyl)oxy-4-hydroxy-4-methyloxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
• SMILES: Cc1nc(N)c2c(C(N)=O)cn([C@@H]3O[C@H](COC(=O)[C@@H](N)C(C)C)[C@@H](OC(=O)C(N)C(C)C)[C@@]3(C)O)c2n1
• InChI: InChI=1S/C24H37N7O7/c1-9(2)15(25)21(33)36-8-13-17(38-22(34)16(26)10(3)4)24(6,35)23(37-13)31-7-12(19(28)32)14-18(27)29-11(5)30-20(14)31/h7,9-10,13,15-17,23,35H,8,25-26H2,1-6H3,(H2,28,32)(H2,27,29,30)/t13-,15+,16?,17-,23-,24-/m1/s1
• InChIKey: LKWUXTGKYSHKNY-ABTFQLOUSA-N
• XLogP: -0.51
• TPSA: 233.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.60
LogP ≤ 5	-0.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-amino-3-methylbutanoyl)oxy-4-hydroxy-4-methyloxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate?

The IUPAC name of [(2R,3R,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-amino-3-methylbutanoyl)oxy-4-hydroxy-4-methyloxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate (CID 126561679) is [(2R,3R,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-amino-3-methylbutanoyl)oxy-4-hydroxy-4-methyloxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate.

What is the SMILES notation for [(2R,3R,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-amino-3-methylbutanoyl)oxy-4-hydroxy-4-methyloxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate?

The canonical SMILES for [(2R,3R,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-amino-3-methylbutanoyl)oxy-4-hydroxy-4-methyloxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate is Cc1nc(N)c2c(C(N)=O)cn([C@@H]3O[C@H](COC(=O)[C@@H](N)C(C)C)[C@@H](OC(=O)C(N)C(C)C)[C@@]3(C)O)c2n1.

What is the InChIKey of [(2R,3R,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-amino-3-methylbutanoyl)oxy-4-hydroxy-4-methyloxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate?

The InChIKey is LKWUXTGKYSHKNY-ABTFQLOUSA-N. The full InChI is InChI=1S/C24H37N7O7/c1-9(2)15(25)21(33)36-8-13-17(38-22(34)16(26)10(3)4)24(6,35)23(37-13)31-7-12(19(28)32)14-18(27)29-11(5)30-20(14)31/h7,9-10,13,15-17,23,35H,8,25-26H2,1-6H3,(H2,28,32)(H2,27,29,30)/t13-,15+,16?,17-,23-,24-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-amino-3-methylbutanoyl)oxy-4-hydroxy-4-methyloxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate?

[(2R,3R,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-amino-3-methylbutanoyl)oxy-4-hydroxy-4-methyloxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate has a molecular weight of 535.60 g/mol, XLogP of -0.51, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-amino-3-methylbutanoyl)oxy-4-hydroxy-4-methyloxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 126561679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).