pentyl (2S)-2-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]amino]-3-methylpentanoate

C19H33N4O6P — CID 142433108

About pentyl (2S)-2-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]amino]-3-methylpentanoate

pentyl (2S)-2-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]amino]-3-methylpentanoate (PubChem CID 142433108) has the molecular formula C19H33N4O6P and a molecular weight of 444.47 g/mol. Its IUPAC name is pentyl (2S)-2-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]amino]-3-methylpentanoate.

Molecular Properties

• Compound Name: pentyl (2S)-2-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]amino]-3-methylpentanoate
• PubChem CID: 142433108
• Molecular Formula: C19H33N4O6P
• Molecular Weight: 444.47 g/mol
• Exact Mass: 444.21
• IUPAC Name: pentyl (2S)-2-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]amino]-3-methylpentanoate
• SMILES: CCCCCOC(=O)[C@@H](NP1(=O)CO[C@@H](Cn2ccc(N)nc2=O)CO1)C(C)CC
• InChI: InChI=1S/C19H33N4O6P/c1-4-6-7-10-27-18(24)17(14(3)5-2)22-30(26)13-28-15(12-29-30)11-23-9-8-16(20)21-19(23)25/h8-9,14-15,17H,4-7,10-13H2,1-3H3,(H,22,26)(H2,20,21,25)/t14?,15-,17-,30?/m0/s1
• InChIKey: MJICAKGOGPTNCD-MSTJZQIBSA-N
• XLogP: 2.13
• TPSA: 134.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.47
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 pentyl (2S)-2-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]amino]-3-methylpentanoate?

The IUPAC name of pentyl (2S)-2-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]amino]-3-methylpentanoate (CID 142433108) is pentyl (2S)-2-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]amino]-3-methylpentanoate.

What is the SMILES notation for pentyl (2S)-2-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]amino]-3-methylpentanoate?

The canonical SMILES for pentyl (2S)-2-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]amino]-3-methylpentanoate is CCCCCOC(=O)[C@@H](NP1(=O)CO[C@@H](Cn2ccc(N)nc2=O)CO1)C(C)CC.

What is the InChIKey of pentyl (2S)-2-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]amino]-3-methylpentanoate?

The InChIKey is MJICAKGOGPTNCD-MSTJZQIBSA-N. The full InChI is InChI=1S/C19H33N4O6P/c1-4-6-7-10-27-18(24)17(14(3)5-2)22-30(26)13-28-15(12-29-30)11-23-9-8-16(20)21-19(23)25/h8-9,14-15,17H,4-7,10-13H2,1-3H3,(H,22,26)(H2,20,21,25)/t14?,15-,17-,30?/m0/s1.

What are the key properties of pentyl (2S)-2-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]amino]-3-methylpentanoate?

pentyl (2S)-2-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]amino]-3-methylpentanoate has a molecular weight of 444.47 g/mol, XLogP of 2.13, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for pentyl (2S)-2-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]amino]-3-methylpentanoate is sourced from PubChem (CID 142433108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).