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

C18H33N4O6PS — CID 158276277

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

pentyl (2S)-2-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]amino]-3-methylbutanoate;sulfane (PubChem CID 158276277) has the molecular formula C18H33N4O6PS and a molecular weight of 464.53 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-methylbutanoate;sulfane.

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-methylbutanoate;sulfane
• PubChem CID: 158276277
• Molecular Formula: C18H33N4O6PS
• Molecular Weight: 464.53 g/mol
• Exact Mass: 464.19
• IUPAC Name: pentyl (2S)-2-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]amino]-3-methylbutanoate;sulfane
• SMILES: CCCCCOC(=O)[C@@H](NP1(=O)CO[C@@H](Cn2ccc(N)nc2=O)CO1)C(C)C.S
• InChI: InChI=1S/C18H31N4O6P.H2S/c1-4-5-6-9-26-17(23)16(13(2)3)21-29(25)12-27-14(11-28-29)10-22-8-7-15(19)20-18(22)24;/h7-8,13-14,16H,4-6,9-12H2,1-3H3,(H,21,25)(H2,19,20,24);1H2/t14-,16-,29?;/m0./s1
• InChIKey: GJQKSQONOXXQOP-LHYWJRDRSA-N
• XLogP: 1.85
• TPSA: 134.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.53
LogP ≤ 5	1.85
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-methylbutanoate;sulfane?

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-methylbutanoate;sulfane (CID 158276277) is pentyl (2S)-2-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]amino]-3-methylbutanoate;sulfane.

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-methylbutanoate;sulfane?

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-methylbutanoate;sulfane is CCCCCOC(=O)[C@@H](NP1(=O)CO[C@@H](Cn2ccc(N)nc2=O)CO1)C(C)C.S.

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-methylbutanoate;sulfane?

The InChIKey is GJQKSQONOXXQOP-LHYWJRDRSA-N. The full InChI is InChI=1S/C18H31N4O6P.H2S/c1-4-5-6-9-26-17(23)16(13(2)3)21-29(25)12-27-14(11-28-29)10-22-8-7-15(19)20-18(22)24;/h7-8,13-14,16H,4-6,9-12H2,1-3H3,(H,21,25)(H2,19,20,24);1H2/t14-,16-,29?;/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-methylbutanoate;sulfane?

pentyl (2S)-2-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]amino]-3-methylbutanoate;sulfane has a molecular weight of 464.53 g/mol, XLogP of 1.85, 10 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-methylbutanoate;sulfane is sourced from PubChem (CID 158276277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).