[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-N-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]phosphonamidic acid

C22H26N7O6P — CID 3003367

About [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-N-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]phosphonamidic acid

[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-N-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]phosphonamidic acid (PubChem CID 3003367) has the molecular formula C22H26N7O6P and a molecular weight of 515.47 g/mol. Its IUPAC name is [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-N-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]phosphonamidic acid.

Molecular Properties

• Compound Name: [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-N-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]phosphonamidic acid
• PubChem CID: 3003367
• Molecular Formula: C22H26N7O6P
• Molecular Weight: 515.47 g/mol
• Exact Mass: 515.17
• IUPAC Name: [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-N-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]phosphonamidic acid
• SMILES: COC(=O)[C@H](Cc1c[nH]c2ccccc12)NP(=O)(O)OC[C@@H]1CC[C@H](n2cnc3c(N)ncnc32)O1
• InChI: InChI=1S/C22H26N7O6P/c1-33-22(30)17(8-13-9-24-16-5-3-2-4-15(13)16)28-36(31,32)34-10-14-6-7-18(35-14)29-12-27-19-20(23)25-11-26-21(19)29/h2-5,9,11-12,14,17-18,24H,6-8,10H2,1H3,(H2,23,25,26)(H2,28,31,32)/t14-,17-,18+/m0/s1
• InChIKey: QDMFRCITNZOJQC-JCGIZDLHSA-N
• XLogP: 2.06
• TPSA: 179.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.47
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-N-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]phosphonamidic acid?

The IUPAC name of [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-N-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]phosphonamidic acid (CID 3003367) is [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-N-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]phosphonamidic acid.

What is the SMILES notation for [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-N-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]phosphonamidic acid?

The canonical SMILES for [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-N-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]phosphonamidic acid is COC(=O)[C@H](Cc1c[nH]c2ccccc12)NP(=O)(O)OC[C@@H]1CC[C@H](n2cnc3c(N)ncnc32)O1.

What is the InChIKey of [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-N-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]phosphonamidic acid?

The InChIKey is QDMFRCITNZOJQC-JCGIZDLHSA-N. The full InChI is InChI=1S/C22H26N7O6P/c1-33-22(30)17(8-13-9-24-16-5-3-2-4-15(13)16)28-36(31,32)34-10-14-6-7-18(35-14)29-12-27-19-20(23)25-11-26-21(19)29/h2-5,9,11-12,14,17-18,24H,6-8,10H2,1H3,(H2,23,25,26)(H2,28,31,32)/t14-,17-,18+/m0/s1.

What are the key properties of [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-N-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]phosphonamidic acid?

[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-N-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]phosphonamidic acid has a molecular weight of 515.47 g/mol, XLogP of 2.06, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-N-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]phosphonamidic acid is sourced from PubChem (CID 3003367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).