2-[[2-[2-[[3-[2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethoxy]-3-oxopropyl]carbamoyl]butylsulfanyl]cyclobutyl]sulfanylmethyl]-4-oxo-6-(3-oxobutoxy)hexanoic acid;2-[[2-[2-[[3-[2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethoxy]-3-oxopropyl]carbamoyl]-4-oxo-6-(3-oxobutoxy)hexyl]sulfanylcyclobutyl]sulfanylmethyl]butanoic acid

C70H102F4N8O34P2S4 — CID 161198824

About 2-[[2-[2-[[3-[2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethoxy]-3-oxopropyl]carbamoyl]butylsulfanyl]cyclobutyl]sulfanylmethyl]-4-oxo-6-(3-oxobutoxy)hexanoic acid;2-[[2-[2-[[3-[2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethoxy]-3-oxopropyl]carbamoyl]-4-oxo-6-(3-oxobutoxy)hexyl]sulfanylcyclobutyl]sulfanylmethyl]butanoic acid

2-[[2-[2-[[3-[2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethoxy]-3-oxopropyl]carbamoyl]butylsulfanyl]cyclobutyl]sulfanylmethyl]-4-oxo-6-(3-oxobutoxy)hexanoic acid;2-[[2-[2-[[3-[2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethoxy]-3-oxopropyl]carbamoyl]-4-oxo-6-(3-oxobutoxy)hexyl]sulfanylcyclobutyl]sulfanylmethyl]butanoic acid (PubChem CID 161198824) has the molecular formula C70H102F4N8O34P2S4 and a molecular weight of 1865.82 g/mol. Its IUPAC name is 2-[[2-[2-[[3-[2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethoxy]-3-oxopropyl]carbamoyl]butylsulfanyl]cyclobutyl]sulfanylmethyl]-4-oxo-6-(3-oxobutoxy)hexanoic acid;2-[[2-[2-[[3-[2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethoxy]-3-oxopropyl]carbamoyl]-4-oxo-6-(3-oxobutoxy)hexyl]sulfanylcyclobutyl]sulfanylmethyl]butanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[2-[[3-[2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethoxy]-3-oxopropyl]carbamoyl]butylsulfanyl]cyclobutyl]sulfanylmethyl]-4-oxo-6-(3-oxobutoxy)hexanoic acid;2-[[2-[2-[[3-[2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethoxy]-3-oxopropyl]carbamoyl]-4-oxo-6-(3-oxobutoxy)hexyl]sulfanylcyclobutyl]sulfanylmethyl]butanoic acid
• PubChem CID: 161198824
• Molecular Formula: C70H102F4N8O34P2S4
• Molecular Weight: 1865.82 g/mol
• Exact Mass: 1864.48
• IUPAC Name: 2-[[2-[2-[[3-[2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethoxy]-3-oxopropyl]carbamoyl]butylsulfanyl]cyclobutyl]sulfanylmethyl]-4-oxo-6-(3-oxobutoxy)hexanoic acid;2-[[2-[2-[[3-[2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethoxy]-3-oxopropyl]carbamoyl]-4-oxo-6-(3-oxobutoxy)hexyl]sulfanylcyclobutyl]sulfanylmethyl]butanoic acid
• SMILES: CCC(CSC1CCC1SCC(CC(=O)CCOCCC(C)=O)C(=O)NCCC(=O)OCC(=O)OCOP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O)C(=O)O.CCC(CSC1CCC1SCC(CC(=O)CCOCCC(C)=O)C(=O)O)C(=O)NCCC(=O)OCC(=O)OCOP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O
• InChI: InChI=1S/2C35H51F2N4O17PS2/c1-3-21(32(48)49)17-60-25-4-5-26(25)61-18-22(14-23(43)9-13-53-12-8-20(2)42)31(47)39-10-6-28(44)54-16-29(45)55-19-57-59(51,52)56-15-24-30(46)35(36,37)33(58-24)41-11-7-27(38)40-34(41)50;1-3-21(17-60-25-4-5-26(25)61-18-22(32(48)49)14-23(43)9-13-53-12-8-20(2)42)31(47)39-10-6-28(44)54-16-29(45)55-19-57-59(51,52)56-15-24-30(46)35(36,37)33(58-24)41-11-7-27(38)40-34(41)50/h2*7,11,21-22,24-26,30,33,46H,3-6,8-10,12-19H2,1-2H3,(H,39,47)(H,48,49)(H,51,52)(H2,38,40,50)/t2*21?,22?,24-,25?,26?,30-,33-/m11/s1
• InChIKey: UURZWEUJOBWFCX-UBJVOQHTSA-N
• XLogP: 2.94
• TPSA: 617.00 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 40
• Rotatable Bonds: 58
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1865.82
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[[3-[2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethoxy]-3-oxopropyl]carbamoyl]butylsulfanyl]cyclobutyl]sulfanylmethyl]-4-oxo-6-(3-oxobutoxy)hexanoic acid;2-[[2-[2-[[3-[2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethoxy]-3-oxopropyl]carbamoyl]-4-oxo-6-(3-oxobutoxy)hexyl]sulfanylcyclobutyl]sulfanylmethyl]butanoic acid?

The IUPAC name of 2-[[2-[2-[[3-[2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethoxy]-3-oxopropyl]carbamoyl]butylsulfanyl]cyclobutyl]sulfanylmethyl]-4-oxo-6-(3-oxobutoxy)hexanoic acid;2-[[2-[2-[[3-[2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethoxy]-3-oxopropyl]carbamoyl]-4-oxo-6-(3-oxobutoxy)hexyl]sulfanylcyclobutyl]sulfanylmethyl]butanoic acid (CID 161198824) is 2-[[2-[2-[[3-[2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethoxy]-3-oxopropyl]carbamoyl]butylsulfanyl]cyclobutyl]sulfanylmethyl]-4-oxo-6-(3-oxobutoxy)hexanoic acid;2-[[2-[2-[[3-[2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethoxy]-3-oxopropyl]carbamoyl]-4-oxo-6-(3-oxobutoxy)hexyl]sulfanylcyclobutyl]sulfanylmethyl]butanoic acid.

What is the SMILES notation for 2-[[2-[2-[[3-[2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethoxy]-3-oxopropyl]carbamoyl]butylsulfanyl]cyclobutyl]sulfanylmethyl]-4-oxo-6-(3-oxobutoxy)hexanoic acid;2-[[2-[2-[[3-[2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethoxy]-3-oxopropyl]carbamoyl]-4-oxo-6-(3-oxobutoxy)hexyl]sulfanylcyclobutyl]sulfanylmethyl]butanoic acid?

The canonical SMILES for 2-[[2-[2-[[3-[2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethoxy]-3-oxopropyl]carbamoyl]butylsulfanyl]cyclobutyl]sulfanylmethyl]-4-oxo-6-(3-oxobutoxy)hexanoic acid;2-[[2-[2-[[3-[2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethoxy]-3-oxopropyl]carbamoyl]-4-oxo-6-(3-oxobutoxy)hexyl]sulfanylcyclobutyl]sulfanylmethyl]butanoic acid is CCC(CSC1CCC1SCC(CC(=O)CCOCCC(C)=O)C(=O)NCCC(=O)OCC(=O)OCOP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O)C(=O)O.CCC(CSC1CCC1SCC(CC(=O)CCOCCC(C)=O)C(=O)O)C(=O)NCCC(=O)OCC(=O)OCOP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O.

What is the InChIKey of 2-[[2-[2-[[3-[2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethoxy]-3-oxopropyl]carbamoyl]butylsulfanyl]cyclobutyl]sulfanylmethyl]-4-oxo-6-(3-oxobutoxy)hexanoic acid;2-[[2-[2-[[3-[2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethoxy]-3-oxopropyl]carbamoyl]-4-oxo-6-(3-oxobutoxy)hexyl]sulfanylcyclobutyl]sulfanylmethyl]butanoic acid?

The InChIKey is UURZWEUJOBWFCX-UBJVOQHTSA-N. The full InChI is InChI=1S/2C35H51F2N4O17PS2/c1-3-21(32(48)49)17-60-25-4-5-26(25)61-18-22(14-23(43)9-13-53-12-8-20(2)42)31(47)39-10-6-28(44)54-16-29(45)55-19-57-59(51,52)56-15-24-30(46)35(36,37)33(58-24)41-11-7-27(38)40-34(41)50;1-3-21(17-60-25-4-5-26(25)61-18-22(32(48)49)14-23(43)9-13-53-12-8-20(2)42)31(47)39-10-6-28(44)54-16-29(45)55-19-57-59(51,52)56-15-24-30(46)35(36,37)33(58-24)41-11-7-27(38)40-34(41)50/h2*7,11,21-22,24-26,30,33,46H,3-6,8-10,12-19H2,1-2H3,(H,39,47)(H,48,49)(H,51,52)(H2,38,40,50)/t2*21?,22?,24-,25?,26?,30-,33-/m11/s1.

What are the key properties of 2-[[2-[2-[[3-[2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethoxy]-3-oxopropyl]carbamoyl]butylsulfanyl]cyclobutyl]sulfanylmethyl]-4-oxo-6-(3-oxobutoxy)hexanoic acid;2-[[2-[2-[[3-[2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethoxy]-3-oxopropyl]carbamoyl]-4-oxo-6-(3-oxobutoxy)hexyl]sulfanylcyclobutyl]sulfanylmethyl]butanoic acid?

2-[[2-[2-[[3-[2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethoxy]-3-oxopropyl]carbamoyl]butylsulfanyl]cyclobutyl]sulfanylmethyl]-4-oxo-6-(3-oxobutoxy)hexanoic acid;2-[[2-[2-[[3-[2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethoxy]-3-oxopropyl]carbamoyl]-4-oxo-6-(3-oxobutoxy)hexyl]sulfanylcyclobutyl]sulfanylmethyl]butanoic acid has a molecular weight of 1865.82 g/mol, XLogP of 2.94, 58 rotatable bonds, 10 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-[[3-[2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethoxy]-3-oxopropyl]carbamoyl]butylsulfanyl]cyclobutyl]sulfanylmethyl]-4-oxo-6-(3-oxobutoxy)hexanoic acid;2-[[2-[2-[[3-[2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethoxy]-3-oxopropyl]carbamoyl]-4-oxo-6-(3-oxobutoxy)hexyl]sulfanylcyclobutyl]sulfanylmethyl]butanoic acid is sourced from PubChem (CID 161198824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).