(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethyl]benzoyl]amino]-6-diethoxyphosphorylhexanoic acid

C25H34N5O7P — CID 135414298

About (2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethyl]benzoyl]amino]-6-diethoxyphosphorylhexanoic acid

(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethyl]benzoyl]amino]-6-diethoxyphosphorylhexanoic acid (PubChem CID 135414298) has the molecular formula C25H34N5O7P and a molecular weight of 547.55 g/mol. Its IUPAC name is (2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethyl]benzoyl]amino]-6-diethoxyphosphorylhexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethyl]benzoyl]amino]-6-diethoxyphosphorylhexanoic acid
• PubChem CID: 135414298
• Molecular Formula: C25H34N5O7P
• Molecular Weight: 547.55 g/mol
• Exact Mass: 547.22
• IUPAC Name: (2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethyl]benzoyl]amino]-6-diethoxyphosphorylhexanoic acid
• SMILES: CCOP(=O)(CCCC[C@H](NC(=O)c1ccc(CCc2cc3c(=O)[nH]c(N)nc3[nH]2)cc1)C(=O)O)OCC
• InChI: InChI=1S/C25H34N5O7P/c1-3-36-38(35,37-4-2)14-6-5-7-20(24(33)34)28-22(31)17-11-8-16(9-12-17)10-13-18-15-19-21(27-18)29-25(26)30-23(19)32/h8-9,11-12,15,20H,3-7,10,13-14H2,1-2H3,(H,28,31)(H,33,34)(H4,26,27,29,30,32)/t20-/m0/s1
• InChIKey: KWVGRJAMMVUBCQ-FQEVSTJZSA-N
• XLogP: 3.24
• TPSA: 189.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.55
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethyl]benzoyl]amino]-6-diethoxyphosphorylhexanoic acid?

The IUPAC name of (2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethyl]benzoyl]amino]-6-diethoxyphosphorylhexanoic acid (CID 135414298) is (2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethyl]benzoyl]amino]-6-diethoxyphosphorylhexanoic acid.

What is the SMILES notation for (2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethyl]benzoyl]amino]-6-diethoxyphosphorylhexanoic acid?

The canonical SMILES for (2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethyl]benzoyl]amino]-6-diethoxyphosphorylhexanoic acid is CCOP(=O)(CCCC[C@H](NC(=O)c1ccc(CCc2cc3c(=O)[nH]c(N)nc3[nH]2)cc1)C(=O)O)OCC.

What is the InChIKey of (2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethyl]benzoyl]amino]-6-diethoxyphosphorylhexanoic acid?

The InChIKey is KWVGRJAMMVUBCQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H34N5O7P/c1-3-36-38(35,37-4-2)14-6-5-7-20(24(33)34)28-22(31)17-11-8-16(9-12-17)10-13-18-15-19-21(27-18)29-25(26)30-23(19)32/h8-9,11-12,15,20H,3-7,10,13-14H2,1-2H3,(H,28,31)(H,33,34)(H4,26,27,29,30,32)/t20-/m0/s1.

What are the key properties of (2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethyl]benzoyl]amino]-6-diethoxyphosphorylhexanoic acid?

(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethyl]benzoyl]amino]-6-diethoxyphosphorylhexanoic acid has a molecular weight of 547.55 g/mol, XLogP of 3.24, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethyl]benzoyl]amino]-6-diethoxyphosphorylhexanoic acid is sourced from PubChem (CID 135414298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).