tert-butyl N-[(2R)-3-[4-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]-1-(tert-butylamino)-1-oxopropan-2-yl]carbamate

C26H38N5O8P — CID 87404220

About tert-butyl N-[(2R)-3-[4-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]-1-(tert-butylamino)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2R)-3-[4-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]-1-(tert-butylamino)-1-oxopropan-2-yl]carbamate (PubChem CID 87404220) has the molecular formula C26H38N5O8P and a molecular weight of 579.59 g/mol. Its IUPAC name is tert-butyl N-[(2R)-3-[4-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]-1-(tert-butylamino)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-3-[4-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]-1-(tert-butylamino)-1-oxopropan-2-yl]carbamate
• PubChem CID: 87404220
• Molecular Formula: C26H38N5O8P
• Molecular Weight: 579.59 g/mol
• Exact Mass: 579.25
• IUPAC Name: tert-butyl N-[(2R)-3-[4-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]-1-(tert-butylamino)-1-oxopropan-2-yl]carbamate
• SMILES: CC(C)(C)NC(=O)[C@@H](Cc1ccc(OP2(=O)CO[C@@H](Cn3ccc(N)nc3=O)CO2)cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H38N5O8P/c1-25(2,3)30-22(32)20(28-24(34)38-26(4,5)6)13-17-7-9-18(10-8-17)39-40(35)16-36-19(15-37-40)14-31-12-11-21(27)29-23(31)33/h7-12,19-20H,13-16H2,1-6H3,(H,28,34)(H,30,32)(H2,27,29,33)/t19-,20+,40?/m0/s1
• InChIKey: KABYAVMTXVIQIG-ZSZWBLSJSA-N
• XLogP: 2.82
• TPSA: 173.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.59
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-3-[4-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]-1-(tert-butylamino)-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-3-[4-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]-1-(tert-butylamino)-1-oxopropan-2-yl]carbamate (CID 87404220) is tert-butyl N-[(2R)-3-[4-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]-1-(tert-butylamino)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-3-[4-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]-1-(tert-butylamino)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-3-[4-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]-1-(tert-butylamino)-1-oxopropan-2-yl]carbamate is CC(C)(C)NC(=O)[C@@H](Cc1ccc(OP2(=O)CO[C@@H](Cn3ccc(N)nc3=O)CO2)cc1)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2R)-3-[4-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]-1-(tert-butylamino)-1-oxopropan-2-yl]carbamate?

The InChIKey is KABYAVMTXVIQIG-ZSZWBLSJSA-N. The full InChI is InChI=1S/C26H38N5O8P/c1-25(2,3)30-22(32)20(28-24(34)38-26(4,5)6)13-17-7-9-18(10-8-17)39-40(35)16-36-19(15-37-40)14-31-12-11-21(27)29-23(31)33/h7-12,19-20H,13-16H2,1-6H3,(H,28,34)(H,30,32)(H2,27,29,33)/t19-,20+,40?/m0/s1.

What are the key properties of tert-butyl N-[(2R)-3-[4-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]-1-(tert-butylamino)-1-oxopropan-2-yl]carbamate?

tert-butyl N-[(2R)-3-[4-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]-1-(tert-butylamino)-1-oxopropan-2-yl]carbamate has a molecular weight of 579.59 g/mol, XLogP of 2.82, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-3-[4-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]-1-(tert-butylamino)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 87404220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).