(2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-methoxyphenoxy)phosphoryl]amino]-3-methoxy-N-propan-2-ylpropanamide

C23H34N7O6P — CID 167270138

About (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-methoxyphenoxy)phosphoryl]amino]-3-methoxy-N-propan-2-ylpropanamide

(2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-methoxyphenoxy)phosphoryl]amino]-3-methoxy-N-propan-2-ylpropanamide (PubChem CID 167270138) has the molecular formula C23H34N7O6P and a molecular weight of 535.54 g/mol. Its IUPAC name is (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-methoxyphenoxy)phosphoryl]amino]-3-methoxy-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-methoxyphenoxy)phosphoryl]amino]-3-methoxy-N-propan-2-ylpropanamide
• PubChem CID: 167270138
• Molecular Formula: C23H34N7O6P
• Molecular Weight: 535.54 g/mol
• Exact Mass: 535.23
• IUPAC Name: (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-methoxyphenoxy)phosphoryl]amino]-3-methoxy-N-propan-2-ylpropanamide
• SMILES: COC[C@H](NP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccc(OC)cc1)C(=O)NC(C)C
• InChI: InChI=1S/C23H34N7O6P/c1-15(2)28-23(31)19(11-33-4)29-37(32,36-18-8-6-17(34-5)7-9-18)14-35-16(3)10-30-13-27-20-21(24)25-12-26-22(20)30/h6-9,12-13,15-16,19H,10-11,14H2,1-5H3,(H,28,31)(H,29,32)(H2,24,25,26)/t16-,19+,37?/m1/s1
• InChIKey: ZPPJJCOGWRFTHQ-HZMVRYBNSA-N
• XLogP: 2.18
• TPSA: 164.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.54
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-methoxyphenoxy)phosphoryl]amino]-3-methoxy-N-propan-2-ylpropanamide?

The IUPAC name of (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-methoxyphenoxy)phosphoryl]amino]-3-methoxy-N-propan-2-ylpropanamide (CID 167270138) is (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-methoxyphenoxy)phosphoryl]amino]-3-methoxy-N-propan-2-ylpropanamide.

What is the SMILES notation for (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-methoxyphenoxy)phosphoryl]amino]-3-methoxy-N-propan-2-ylpropanamide?

The canonical SMILES for (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-methoxyphenoxy)phosphoryl]amino]-3-methoxy-N-propan-2-ylpropanamide is COC[C@H](NP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccc(OC)cc1)C(=O)NC(C)C.

What is the InChIKey of (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-methoxyphenoxy)phosphoryl]amino]-3-methoxy-N-propan-2-ylpropanamide?

The InChIKey is ZPPJJCOGWRFTHQ-HZMVRYBNSA-N. The full InChI is InChI=1S/C23H34N7O6P/c1-15(2)28-23(31)19(11-33-4)29-37(32,36-18-8-6-17(34-5)7-9-18)14-35-16(3)10-30-13-27-20-21(24)25-12-26-22(20)30/h6-9,12-13,15-16,19H,10-11,14H2,1-5H3,(H,28,31)(H,29,32)(H2,24,25,26)/t16-,19+,37?/m1/s1.

What are the key properties of (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-methoxyphenoxy)phosphoryl]amino]-3-methoxy-N-propan-2-ylpropanamide?

(2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-methoxyphenoxy)phosphoryl]amino]-3-methoxy-N-propan-2-ylpropanamide has a molecular weight of 535.54 g/mol, XLogP of 2.18, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-methoxyphenoxy)phosphoryl]amino]-3-methoxy-N-propan-2-ylpropanamide is sourced from PubChem (CID 167270138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).