3-[3-[(2S,3S)-2-amino-3-methylpentanoyl]oxypropoxy-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]phosphoryl]oxypropyl (2S,3S)-2-amino-3-methylpentanoate

C27H48N7O8P — CID 155537958

About 3-[3-[(2S,3S)-2-amino-3-methylpentanoyl]oxypropoxy-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]phosphoryl]oxypropyl (2S,3S)-2-amino-3-methylpentanoate

3-[3-[(2S,3S)-2-amino-3-methylpentanoyl]oxypropoxy-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]phosphoryl]oxypropyl (2S,3S)-2-amino-3-methylpentanoate (PubChem CID 155537958) has the molecular formula C27H48N7O8P and a molecular weight of 629.70 g/mol. Its IUPAC name is 3-[3-[(2S,3S)-2-amino-3-methylpentanoyl]oxypropoxy-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]phosphoryl]oxypropyl (2S,3S)-2-amino-3-methylpentanoate.

Molecular Properties

• Compound Name: 3-[3-[(2S,3S)-2-amino-3-methylpentanoyl]oxypropoxy-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]phosphoryl]oxypropyl (2S,3S)-2-amino-3-methylpentanoate
• PubChem CID: 155537958
• Molecular Formula: C27H48N7O8P
• Molecular Weight: 629.70 g/mol
• Exact Mass: 629.33
• IUPAC Name: 3-[3-[(2S,3S)-2-amino-3-methylpentanoyl]oxypropoxy-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]phosphoryl]oxypropyl (2S,3S)-2-amino-3-methylpentanoate
• SMILES: CC[C@H](C)[C@H](N)C(=O)OCCCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCCCOC(=O)[C@@H](N)[C@@H](C)CC
• InChI: InChI=1S/C27H48N7O8P/c1-6-18(3)21(28)26(35)38-10-8-12-41-43(37,42-13-9-11-39-27(36)22(29)19(4)7-2)17-40-20(5)14-34-16-33-23-24(30)31-15-32-25(23)34/h15-16,18-22H,6-14,17,28-29H2,1-5H3,(H2,30,31,32)/t18-,19-,20+,21-,22-/m0/s1
• InChIKey: LNKLVFPLLCRKSR-CUUWFGFTSA-N
• XLogP: 2.61
• TPSA: 219.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.70
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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 3-[3-[(2S,3S)-2-amino-3-methylpentanoyl]oxypropoxy-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]phosphoryl]oxypropyl (2S,3S)-2-amino-3-methylpentanoate?

The IUPAC name of 3-[3-[(2S,3S)-2-amino-3-methylpentanoyl]oxypropoxy-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]phosphoryl]oxypropyl (2S,3S)-2-amino-3-methylpentanoate (CID 155537958) is 3-[3-[(2S,3S)-2-amino-3-methylpentanoyl]oxypropoxy-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]phosphoryl]oxypropyl (2S,3S)-2-amino-3-methylpentanoate.

What is the SMILES notation for 3-[3-[(2S,3S)-2-amino-3-methylpentanoyl]oxypropoxy-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]phosphoryl]oxypropyl (2S,3S)-2-amino-3-methylpentanoate?

The canonical SMILES for 3-[3-[(2S,3S)-2-amino-3-methylpentanoyl]oxypropoxy-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]phosphoryl]oxypropyl (2S,3S)-2-amino-3-methylpentanoate is CC[C@H](C)[C@H](N)C(=O)OCCCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCCCOC(=O)[C@@H](N)[C@@H](C)CC.

What is the InChIKey of 3-[3-[(2S,3S)-2-amino-3-methylpentanoyl]oxypropoxy-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]phosphoryl]oxypropyl (2S,3S)-2-amino-3-methylpentanoate?

The InChIKey is LNKLVFPLLCRKSR-CUUWFGFTSA-N. The full InChI is InChI=1S/C27H48N7O8P/c1-6-18(3)21(28)26(35)38-10-8-12-41-43(37,42-13-9-11-39-27(36)22(29)19(4)7-2)17-40-20(5)14-34-16-33-23-24(30)31-15-32-25(23)34/h15-16,18-22H,6-14,17,28-29H2,1-5H3,(H2,30,31,32)/t18-,19-,20+,21-,22-/m0/s1.

What are the key properties of 3-[3-[(2S,3S)-2-amino-3-methylpentanoyl]oxypropoxy-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]phosphoryl]oxypropyl (2S,3S)-2-amino-3-methylpentanoate?

3-[3-[(2S,3S)-2-amino-3-methylpentanoyl]oxypropoxy-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]phosphoryl]oxypropyl (2S,3S)-2-amino-3-methylpentanoate has a molecular weight of 629.70 g/mol, XLogP of 2.61, 21 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(2S,3S)-2-amino-3-methylpentanoyl]oxypropoxy-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]phosphoryl]oxypropyl (2S,3S)-2-amino-3-methylpentanoate is sourced from PubChem (CID 155537958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).