[(3R,4R)-4-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-2-methoxybutoxy]methyl-(3-hexadecoxypropoxy)phosphinic acid

C33H60N5O9P — CID 145255736

About [(3R,4R)-4-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-2-methoxybutoxy]methyl-(3-hexadecoxypropoxy)phosphinic acid

[(3R,4R)-4-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-2-methoxybutoxy]methyl-(3-hexadecoxypropoxy)phosphinic acid (PubChem CID 145255736) has the molecular formula C33H60N5O9P and a molecular weight of 701.84 g/mol. Its IUPAC name is [(3R,4R)-4-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-2-methoxybutoxy]methyl-(3-hexadecoxypropoxy)phosphinic acid.

Molecular Properties

• Compound Name: [(3R,4R)-4-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-2-methoxybutoxy]methyl-(3-hexadecoxypropoxy)phosphinic acid
• PubChem CID: 145255736
• Molecular Formula: C33H60N5O9P
• Molecular Weight: 701.84 g/mol
• Exact Mass: 701.41
• IUPAC Name: [(3R,4R)-4-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-2-methoxybutoxy]methyl-(3-hexadecoxypropoxy)phosphinic acid
• SMILES: CCCCCCCCCCCCCCCCOCCCOP(=O)(O)COCC(OC)[C@@H](O)[C@@H](O)n1cc(C(N)=O)c2c(N)nc(C)nc21
• InChI: InChI=1S/C33H60N5O9P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-45-20-18-21-47-48(42,43)24-46-23-27(44-3)29(39)33(41)38-22-26(31(35)40)28-30(34)36-25(2)37-32(28)38/h22,27,29,33,39,41H,4-21,23-24H2,1-3H3,(H2,35,40)(H,42,43)(H2,34,36,37)/t27?,29-,33-/m1/s1
• InChIKey: HXSVBUSOCHMRIY-JNEWTYKWSA-N
• XLogP: 5.35
• TPSA: 214.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	701.84
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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 [(3R,4R)-4-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-2-methoxybutoxy]methyl-(3-hexadecoxypropoxy)phosphinic acid?

The IUPAC name of [(3R,4R)-4-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-2-methoxybutoxy]methyl-(3-hexadecoxypropoxy)phosphinic acid (CID 145255736) is [(3R,4R)-4-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-2-methoxybutoxy]methyl-(3-hexadecoxypropoxy)phosphinic acid.

What is the SMILES notation for [(3R,4R)-4-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-2-methoxybutoxy]methyl-(3-hexadecoxypropoxy)phosphinic acid?

The canonical SMILES for [(3R,4R)-4-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-2-methoxybutoxy]methyl-(3-hexadecoxypropoxy)phosphinic acid is CCCCCCCCCCCCCCCCOCCCOP(=O)(O)COCC(OC)[C@@H](O)[C@@H](O)n1cc(C(N)=O)c2c(N)nc(C)nc21.

What is the InChIKey of [(3R,4R)-4-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-2-methoxybutoxy]methyl-(3-hexadecoxypropoxy)phosphinic acid?

The InChIKey is HXSVBUSOCHMRIY-JNEWTYKWSA-N. The full InChI is InChI=1S/C33H60N5O9P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-45-20-18-21-47-48(42,43)24-46-23-27(44-3)29(39)33(41)38-22-26(31(35)40)28-30(34)36-25(2)37-32(28)38/h22,27,29,33,39,41H,4-21,23-24H2,1-3H3,(H2,35,40)(H,42,43)(H2,34,36,37)/t27?,29-,33-/m1/s1.

What are the key properties of [(3R,4R)-4-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-2-methoxybutoxy]methyl-(3-hexadecoxypropoxy)phosphinic acid?

[(3R,4R)-4-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-2-methoxybutoxy]methyl-(3-hexadecoxypropoxy)phosphinic acid has a molecular weight of 701.84 g/mol, XLogP of 5.35, 29 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R)-4-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-2-methoxybutoxy]methyl-(3-hexadecoxypropoxy)phosphinic acid is sourced from PubChem (CID 145255736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).