[4-[[(2S,5S,8S)-8-(2-amino-2-oxoethyl)-3,6,9,12,20-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacycloicos-2-yl]methyl]phenyl] dihydrogen phosphate

C27H41N6O10P — CID 53319794

About [4-[[(2S,5S,8S)-8-(2-amino-2-oxoethyl)-3,6,9,12,20-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacycloicos-2-yl]methyl]phenyl] dihydrogen phosphate

[4-[[(2S,5S,8S)-8-(2-amino-2-oxoethyl)-3,6,9,12,20-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacycloicos-2-yl]methyl]phenyl] dihydrogen phosphate (PubChem CID 53319794) has the molecular formula C27H41N6O10P and a molecular weight of 640.63 g/mol. Its IUPAC name is [4-[[(2S,5S,8S)-8-(2-amino-2-oxoethyl)-3,6,9,12,20-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacycloicos-2-yl]methyl]phenyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [4-[[(2S,5S,8S)-8-(2-amino-2-oxoethyl)-3,6,9,12,20-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacycloicos-2-yl]methyl]phenyl] dihydrogen phosphate
• PubChem CID: 53319794
• Molecular Formula: C27H41N6O10P
• Molecular Weight: 640.63 g/mol
• Exact Mass: 640.26
• IUPAC Name: [4-[[(2S,5S,8S)-8-(2-amino-2-oxoethyl)-3,6,9,12,20-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacycloicos-2-yl]methyl]phenyl] dihydrogen phosphate
• SMILES: CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC(=O)CCCCCCNC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O
• InChI: InChI=1S/C27H41N6O10P/c1-16(2)24-27(39)32-20(14-21(28)34)25(37)30-15-23(36)29-12-6-4-3-5-7-22(35)31-19(26(38)33-24)13-17-8-10-18(11-9-17)43-44(40,41)42/h8-11,16,19-20,24H,3-7,12-15H2,1-2H3,(H2,28,34)(H,29,36)(H,30,37)(H,31,35)(H,32,39)(H,33,38)(H2,40,41,42)/t19-,20-,24-/m0/s1
• InChIKey: VBPPBJHLEHWQME-SKPFHBQLSA-N
• XLogP: -1.12
• TPSA: 255.35 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.63
LogP ≤ 5	-1.12
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S,5S,8S)-8-(2-amino-2-oxoethyl)-3,6,9,12,20-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacycloicos-2-yl]methyl]phenyl] dihydrogen phosphate?

The IUPAC name of [4-[[(2S,5S,8S)-8-(2-amino-2-oxoethyl)-3,6,9,12,20-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacycloicos-2-yl]methyl]phenyl] dihydrogen phosphate (CID 53319794) is [4-[[(2S,5S,8S)-8-(2-amino-2-oxoethyl)-3,6,9,12,20-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacycloicos-2-yl]methyl]phenyl] dihydrogen phosphate.

What is the SMILES notation for [4-[[(2S,5S,8S)-8-(2-amino-2-oxoethyl)-3,6,9,12,20-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacycloicos-2-yl]methyl]phenyl] dihydrogen phosphate?

The canonical SMILES for [4-[[(2S,5S,8S)-8-(2-amino-2-oxoethyl)-3,6,9,12,20-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacycloicos-2-yl]methyl]phenyl] dihydrogen phosphate is CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC(=O)CCCCCCNC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O.

What is the InChIKey of [4-[[(2S,5S,8S)-8-(2-amino-2-oxoethyl)-3,6,9,12,20-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacycloicos-2-yl]methyl]phenyl] dihydrogen phosphate?

The InChIKey is VBPPBJHLEHWQME-SKPFHBQLSA-N. The full InChI is InChI=1S/C27H41N6O10P/c1-16(2)24-27(39)32-20(14-21(28)34)25(37)30-15-23(36)29-12-6-4-3-5-7-22(35)31-19(26(38)33-24)13-17-8-10-18(11-9-17)43-44(40,41)42/h8-11,16,19-20,24H,3-7,12-15H2,1-2H3,(H2,28,34)(H,29,36)(H,30,37)(H,31,35)(H,32,39)(H,33,38)(H2,40,41,42)/t19-,20-,24-/m0/s1.

What are the key properties of [4-[[(2S,5S,8S)-8-(2-amino-2-oxoethyl)-3,6,9,12,20-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacycloicos-2-yl]methyl]phenyl] dihydrogen phosphate?

[4-[[(2S,5S,8S)-8-(2-amino-2-oxoethyl)-3,6,9,12,20-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacycloicos-2-yl]methyl]phenyl] dihydrogen phosphate has a molecular weight of 640.63 g/mol, XLogP of -1.12, 7 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S,5S,8S)-8-(2-amino-2-oxoethyl)-3,6,9,12,20-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacycloicos-2-yl]methyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 53319794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).