4-amino-1-[2-[[(3-butoxy-2-phenylmethoxypropoxy)-(cyclohexa-1,5-dien-1-ylmethoxy)phosphoryl]methoxy]-3-hydroxypropyl]pyrimidin-2-one

C29H42N3O8P — CID 144706649

About 4-amino-1-[2-[[(3-butoxy-2-phenylmethoxypropoxy)-(cyclohexa-1,5-dien-1-ylmethoxy)phosphoryl]methoxy]-3-hydroxypropyl]pyrimidin-2-one

4-amino-1-[2-[[(3-butoxy-2-phenylmethoxypropoxy)-(cyclohexa-1,5-dien-1-ylmethoxy)phosphoryl]methoxy]-3-hydroxypropyl]pyrimidin-2-one (PubChem CID 144706649) has the molecular formula C29H42N3O8P and a molecular weight of 591.64 g/mol. Its IUPAC name is 4-amino-1-[2-[[(3-butoxy-2-phenylmethoxypropoxy)-(cyclohexa-1,5-dien-1-ylmethoxy)phosphoryl]methoxy]-3-hydroxypropyl]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-amino-1-[2-[[(3-butoxy-2-phenylmethoxypropoxy)-(cyclohexa-1,5-dien-1-ylmethoxy)phosphoryl]methoxy]-3-hydroxypropyl]pyrimidin-2-one
• PubChem CID: 144706649
• Molecular Formula: C29H42N3O8P
• Molecular Weight: 591.64 g/mol
• Exact Mass: 591.27
• IUPAC Name: 4-amino-1-[2-[[(3-butoxy-2-phenylmethoxypropoxy)-(cyclohexa-1,5-dien-1-ylmethoxy)phosphoryl]methoxy]-3-hydroxypropyl]pyrimidin-2-one
• SMILES: CCCCOCC(COP(=O)(COC(CO)Cn1ccc(N)nc1=O)OCC1=CCCC=C1)OCc1ccccc1
• InChI: InChI=1S/C29H42N3O8P/c1-2-3-16-36-21-27(37-19-24-10-6-4-7-11-24)22-40-41(35,39-20-25-12-8-5-9-13-25)23-38-26(18-33)17-32-15-14-28(30)31-29(32)34/h4,6-8,10-15,26-27,33H,2-3,5,9,16-23H2,1H3,(H2,30,31,34)
• InChIKey: YIOKDXRURSTWEL-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 144.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.64
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 4-amino-1-[2-[[(3-butoxy-2-phenylmethoxypropoxy)-(cyclohexa-1,5-dien-1-ylmethoxy)phosphoryl]methoxy]-3-hydroxypropyl]pyrimidin-2-one?

The IUPAC name of 4-amino-1-[2-[[(3-butoxy-2-phenylmethoxypropoxy)-(cyclohexa-1,5-dien-1-ylmethoxy)phosphoryl]methoxy]-3-hydroxypropyl]pyrimidin-2-one (CID 144706649) is 4-amino-1-[2-[[(3-butoxy-2-phenylmethoxypropoxy)-(cyclohexa-1,5-dien-1-ylmethoxy)phosphoryl]methoxy]-3-hydroxypropyl]pyrimidin-2-one.

What is the SMILES notation for 4-amino-1-[2-[[(3-butoxy-2-phenylmethoxypropoxy)-(cyclohexa-1,5-dien-1-ylmethoxy)phosphoryl]methoxy]-3-hydroxypropyl]pyrimidin-2-one?

The canonical SMILES for 4-amino-1-[2-[[(3-butoxy-2-phenylmethoxypropoxy)-(cyclohexa-1,5-dien-1-ylmethoxy)phosphoryl]methoxy]-3-hydroxypropyl]pyrimidin-2-one is CCCCOCC(COP(=O)(COC(CO)Cn1ccc(N)nc1=O)OCC1=CCCC=C1)OCc1ccccc1.

What is the InChIKey of 4-amino-1-[2-[[(3-butoxy-2-phenylmethoxypropoxy)-(cyclohexa-1,5-dien-1-ylmethoxy)phosphoryl]methoxy]-3-hydroxypropyl]pyrimidin-2-one?

The InChIKey is YIOKDXRURSTWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N3O8P/c1-2-3-16-36-21-27(37-19-24-10-6-4-7-11-24)22-40-41(35,39-20-25-12-8-5-9-13-25)23-38-26(18-33)17-32-15-14-28(30)31-29(32)34/h4,6-8,10-15,26-27,33H,2-3,5,9,16-23H2,1H3,(H2,30,31,34).

What are the key properties of 4-amino-1-[2-[[(3-butoxy-2-phenylmethoxypropoxy)-(cyclohexa-1,5-dien-1-ylmethoxy)phosphoryl]methoxy]-3-hydroxypropyl]pyrimidin-2-one?

4-amino-1-[2-[[(3-butoxy-2-phenylmethoxypropoxy)-(cyclohexa-1,5-dien-1-ylmethoxy)phosphoryl]methoxy]-3-hydroxypropyl]pyrimidin-2-one has a molecular weight of 591.64 g/mol, XLogP of 4.07, 20 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[2-[[(3-butoxy-2-phenylmethoxypropoxy)-(cyclohexa-1,5-dien-1-ylmethoxy)phosphoryl]methoxy]-3-hydroxypropyl]pyrimidin-2-one is sourced from PubChem (CID 144706649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).