[(2R,3R,5S)-2-[2-[[2-[[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]methyl]benzoyl]amino]-6-oxo-1H-purin-9-yl]-5-(dihydroxyphosphinothioyloxymethyl)oxolan-3-yl]oxy-oxo-[[(1R,3S)-3-pyrimidin-4-yloxycyclopentyl]methoxy]phosphanium

C58H73N14O18P2S+ — CID 174030680

About [(2R,3R,5S)-2-[2-[[2-[[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]methyl]benzoyl]amino]-6-oxo-1H-purin-9-yl]-5-(dihydroxyphosphinothioyloxymethyl)oxolan-3-yl]oxy-oxo-[[(1R,3S)-3-pyrimidin-4-yloxycyclopentyl]methoxy]phosphanium

[(2R,3R,5S)-2-[2-[[2-[[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]methyl]benzoyl]amino]-6-oxo-1H-purin-9-yl]-5-(dihydroxyphosphinothioyloxymethyl)oxolan-3-yl]oxy-oxo-[[(1R,3S)-3-pyrimidin-4-yloxycyclopentyl]methoxy]phosphanium (PubChem CID 174030680) has the molecular formula C58H73N14O18P2S+ and a molecular weight of 1348.32 g/mol. Its IUPAC name is [(2R,3R,5S)-2-[2-[[2-[[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]methyl]benzoyl]amino]-6-oxo-1H-purin-9-yl]-5-(dihydroxyphosphinothioyloxymethyl)oxolan-3-yl]oxy-oxo-[[(1R,3S)-3-pyrimidin-4-yloxycyclopentyl]methoxy]phosphanium.

Molecular Properties

• Compound Name: [(2R,3R,5S)-2-[2-[[2-[[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]methyl]benzoyl]amino]-6-oxo-1H-purin-9-yl]-5-(dihydroxyphosphinothioyloxymethyl)oxolan-3-yl]oxy-oxo-[[(1R,3S)-3-pyrimidin-4-yloxycyclopentyl]methoxy]phosphanium
• PubChem CID: 174030680
• Molecular Formula: C58H73N14O18P2S+
• Molecular Weight: 1348.32 g/mol
• Exact Mass: 1347.44
• IUPAC Name: [(2R,3R,5S)-2-[2-[[2-[[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]methyl]benzoyl]amino]-6-oxo-1H-purin-9-yl]-5-(dihydroxyphosphinothioyloxymethyl)oxolan-3-yl]oxy-oxo-[[(1R,3S)-3-pyrimidin-4-yloxycyclopentyl]methoxy]phosphanium
• SMILES: CC(C)C(NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)Cc2ccccc2C(=O)Nc2nc3c(ncn3[C@@H]3O[C@H](COP(O)(O)=S)C[C@H]3O[P+](=O)OC[C@@H]3CC[C@H](Oc4ccncn4)C3)c(=O)[nH]2)cc1
• InChI: InChI=1S/C58H72N14O18P2S/c1-34(2)48(66-44(73)13-5-4-8-25-71-46(74)20-21-47(71)75)53(78)65-42(12-9-23-61-56(59)80)52(77)64-38-17-14-35(15-18-38)29-85-58(81)70(3)28-37-10-6-7-11-41(37)51(76)68-57-67-50-49(54(79)69-57)63-33-72(50)55-43(27-40(89-55)31-87-92(83,84)93)90-91(82)86-30-36-16-19-39(26-36)88-45-22-24-60-32-62-45/h6-7,10-11,14-15,17-18,20-22,24,32-34,36,39-40,42-43,48,55H,4-5,8-9,12-13,16,19,23,25-31H2,1-3H3,(H9-,59,61,64,65,66,67,68,69,73,76,77,78,79,80,83,84,93)/p+1/t36-,39+,40+,42+,43-,48?,55-/m1/s1
• InChIKey: DIFLQLJWOCWNSG-MVFLGYPISA-O
• XLogP: 4.25
• TPSA: 431.47 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 33
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1348.32
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5S)-2-[2-[[2-[[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]methyl]benzoyl]amino]-6-oxo-1H-purin-9-yl]-5-(dihydroxyphosphinothioyloxymethyl)oxolan-3-yl]oxy-oxo-[[(1R,3S)-3-pyrimidin-4-yloxycyclopentyl]methoxy]phosphanium?

The IUPAC name of [(2R,3R,5S)-2-[2-[[2-[[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]methyl]benzoyl]amino]-6-oxo-1H-purin-9-yl]-5-(dihydroxyphosphinothioyloxymethyl)oxolan-3-yl]oxy-oxo-[[(1R,3S)-3-pyrimidin-4-yloxycyclopentyl]methoxy]phosphanium (CID 174030680) is [(2R,3R,5S)-2-[2-[[2-[[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]methyl]benzoyl]amino]-6-oxo-1H-purin-9-yl]-5-(dihydroxyphosphinothioyloxymethyl)oxolan-3-yl]oxy-oxo-[[(1R,3S)-3-pyrimidin-4-yloxycyclopentyl]methoxy]phosphanium.

What is the SMILES notation for [(2R,3R,5S)-2-[2-[[2-[[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]methyl]benzoyl]amino]-6-oxo-1H-purin-9-yl]-5-(dihydroxyphosphinothioyloxymethyl)oxolan-3-yl]oxy-oxo-[[(1R,3S)-3-pyrimidin-4-yloxycyclopentyl]methoxy]phosphanium?

The canonical SMILES for [(2R,3R,5S)-2-[2-[[2-[[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]methyl]benzoyl]amino]-6-oxo-1H-purin-9-yl]-5-(dihydroxyphosphinothioyloxymethyl)oxolan-3-yl]oxy-oxo-[[(1R,3S)-3-pyrimidin-4-yloxycyclopentyl]methoxy]phosphanium is CC(C)C(NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)Cc2ccccc2C(=O)Nc2nc3c(ncn3[C@@H]3O[C@H](COP(O)(O)=S)C[C@H]3O[P+](=O)OC[C@@H]3CC[C@H](Oc4ccncn4)C3)c(=O)[nH]2)cc1.

What is the InChIKey of [(2R,3R,5S)-2-[2-[[2-[[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]methyl]benzoyl]amino]-6-oxo-1H-purin-9-yl]-5-(dihydroxyphosphinothioyloxymethyl)oxolan-3-yl]oxy-oxo-[[(1R,3S)-3-pyrimidin-4-yloxycyclopentyl]methoxy]phosphanium?

The InChIKey is DIFLQLJWOCWNSG-MVFLGYPISA-O. The full InChI is InChI=1S/C58H72N14O18P2S/c1-34(2)48(66-44(73)13-5-4-8-25-71-46(74)20-21-47(71)75)53(78)65-42(12-9-23-61-56(59)80)52(77)64-38-17-14-35(15-18-38)29-85-58(81)70(3)28-37-10-6-7-11-41(37)51(76)68-57-67-50-49(54(79)69-57)63-33-72(50)55-43(27-40(89-55)31-87-92(83,84)93)90-91(82)86-30-36-16-19-39(26-36)88-45-22-24-60-32-62-45/h6-7,10-11,14-15,17-18,20-22,24,32-34,36,39-40,42-43,48,55H,4-5,8-9,12-13,16,19,23,25-31H2,1-3H3,(H9-,59,61,64,65,66,67,68,69,73,76,77,78,79,80,83,84,93)/p+1/t36-,39+,40+,42+,43-,48?,55-/m1/s1.

What are the key properties of [(2R,3R,5S)-2-[2-[[2-[[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]methyl]benzoyl]amino]-6-oxo-1H-purin-9-yl]-5-(dihydroxyphosphinothioyloxymethyl)oxolan-3-yl]oxy-oxo-[[(1R,3S)-3-pyrimidin-4-yloxycyclopentyl]methoxy]phosphanium?

[(2R,3R,5S)-2-[2-[[2-[[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]methyl]benzoyl]amino]-6-oxo-1H-purin-9-yl]-5-(dihydroxyphosphinothioyloxymethyl)oxolan-3-yl]oxy-oxo-[[(1R,3S)-3-pyrimidin-4-yloxycyclopentyl]methoxy]phosphanium has a molecular weight of 1348.32 g/mol, XLogP of 4.25, 33 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,5S)-2-[2-[[2-[[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]methyl]benzoyl]amino]-6-oxo-1H-purin-9-yl]-5-(dihydroxyphosphinothioyloxymethyl)oxolan-3-yl]oxy-oxo-[[(1R,3S)-3-pyrimidin-4-yloxycyclopentyl]methoxy]phosphanium is sourced from PubChem (CID 174030680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).