[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-pyrimidin-4-yloxy-12-sulfanylidene-2,4,11,13,16-pentaoxa-12λ5-phospha-3-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate

C50H62N11O17P2S+ — CID 166508420

About [4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-pyrimidin-4-yloxy-12-sulfanylidene-2,4,11,13,16-pentaoxa-12λ5-phospha-3-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate

[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-pyrimidin-4-yloxy-12-sulfanylidene-2,4,11,13,16-pentaoxa-12λ5-phospha-3-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate (PubChem CID 166508420) has the molecular formula C50H62N11O17P2S+ and a molecular weight of 1183.12 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-pyrimidin-4-yloxy-12-sulfanylidene-2,4,11,13,16-pentaoxa-12λ5-phospha-3-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-pyrimidin-4-yloxy-12-sulfanylidene-2,4,11,13,16-pentaoxa-12λ5-phospha-3-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate
• PubChem CID: 166508420
• Molecular Formula: C50H62N11O17P2S+
• Molecular Weight: 1183.12 g/mol
• Exact Mass: 1182.35
• IUPAC Name: [4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-pyrimidin-4-yloxy-12-sulfanylidene-2,4,11,13,16-pentaoxa-12λ5-phospha-3-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate
• SMILES: CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)N(C)Cc2ccccc2C(=O)Nc2nc3c(ncn3[C@@H]3O[C@@H]4COP(O)(=S)O[C@H]5C[C@H](Oc6ccncn6)C[C@@H]5CO[P+](=O)O[C@@H]3[C@@H]4O)c(=O)[nH]2)cc1
• InChI: InChI=1S/C50H61N11O17P2S/c1-26(2)37(56-48(67)76-50(4,5)6)44(65)54-27(3)42(63)55-31-14-12-28(13-15-31)21-71-49(68)60(7)20-29-10-8-9-11-33(29)43(64)58-47-57-41-38(45(66)59-47)53-25-61(41)46-40-39(62)35(75-46)23-73-80(70,81)78-34-19-32(74-36-16-17-51-24-52-36)18-30(34)22-72-79(69)77-40/h8-17,24-27,30,32,34-35,37,39-40,46,62H,18-23H2,1-7H3,(H5-,54,55,56,57,58,59,63,64,65,66,67,70,81)/p+1/t27-,30+,32+,34-,35+,37-,39+,40+,46+,80?/m0/s1
• InChIKey: CMFYYFWMLDKWNU-ATHQBVQUSA-O
• XLogP: 4.73
• TPSA: 357.43 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1183.12
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-pyrimidin-4-yloxy-12-sulfanylidene-2,4,11,13,16-pentaoxa-12λ5-phospha-3-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate?

The IUPAC name of [4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-pyrimidin-4-yloxy-12-sulfanylidene-2,4,11,13,16-pentaoxa-12λ5-phospha-3-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate (CID 166508420) is [4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-pyrimidin-4-yloxy-12-sulfanylidene-2,4,11,13,16-pentaoxa-12λ5-phospha-3-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate.

What is the SMILES notation for [4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-pyrimidin-4-yloxy-12-sulfanylidene-2,4,11,13,16-pentaoxa-12λ5-phospha-3-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate?

The canonical SMILES for [4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-pyrimidin-4-yloxy-12-sulfanylidene-2,4,11,13,16-pentaoxa-12λ5-phospha-3-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)N(C)Cc2ccccc2C(=O)Nc2nc3c(ncn3[C@@H]3O[C@@H]4COP(O)(=S)O[C@H]5C[C@H](Oc6ccncn6)C[C@@H]5CO[P+](=O)O[C@@H]3[C@@H]4O)c(=O)[nH]2)cc1.

What is the InChIKey of [4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-pyrimidin-4-yloxy-12-sulfanylidene-2,4,11,13,16-pentaoxa-12λ5-phospha-3-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate?

The InChIKey is CMFYYFWMLDKWNU-ATHQBVQUSA-O. The full InChI is InChI=1S/C50H61N11O17P2S/c1-26(2)37(56-48(67)76-50(4,5)6)44(65)54-27(3)42(63)55-31-14-12-28(13-15-31)21-71-49(68)60(7)20-29-10-8-9-11-33(29)43(64)58-47-57-41-38(45(66)59-47)53-25-61(41)46-40-39(62)35(75-46)23-73-80(70,81)78-34-19-32(74-36-16-17-51-24-52-36)18-30(34)22-72-79(69)77-40/h8-17,24-27,30,32,34-35,37,39-40,46,62H,18-23H2,1-7H3,(H5-,54,55,56,57,58,59,63,64,65,66,67,70,81)/p+1/t27-,30+,32+,34-,35+,37-,39+,40+,46+,80?/m0/s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-pyrimidin-4-yloxy-12-sulfanylidene-2,4,11,13,16-pentaoxa-12λ5-phospha-3-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate?

[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-pyrimidin-4-yloxy-12-sulfanylidene-2,4,11,13,16-pentaoxa-12λ5-phospha-3-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate has a molecular weight of 1183.12 g/mol, XLogP of 4.73, 15 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-pyrimidin-4-yloxy-12-sulfanylidene-2,4,11,13,16-pentaoxa-12λ5-phospha-3-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate is sourced from PubChem (CID 166508420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).