[2-[[[(2R,3R,5R)-5-(4-amino-2H-pyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-[[2-[[2-(2-carbamoylbutylsulfanyl)cyclobutyl]sulfanylmethyl]-4-oxo-6-(3-oxobutoxy)hexanoyl]amino]propanoate

C35H54F2N5O15PS2 — CID 159192268

About [2-[[[(2R,3R,5R)-5-(4-amino-2H-pyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-[[2-[[2-(2-carbamoylbutylsulfanyl)cyclobutyl]sulfanylmethyl]-4-oxo-6-(3-oxobutoxy)hexanoyl]amino]propanoate

[2-[[[(2R,3R,5R)-5-(4-amino-2H-pyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-[[2-[[2-(2-carbamoylbutylsulfanyl)cyclobutyl]sulfanylmethyl]-4-oxo-6-(3-oxobutoxy)hexanoyl]amino]propanoate (PubChem CID 159192268) has the molecular formula C35H54F2N5O15PS2 and a molecular weight of 917.94 g/mol. Its IUPAC name is [2-[[[(2R,3R,5R)-5-(4-amino-2H-pyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-[[2-[[2-(2-carbamoylbutylsulfanyl)cyclobutyl]sulfanylmethyl]-4-oxo-6-(3-oxobutoxy)hexanoyl]amino]propanoate.

Molecular Properties

• Compound Name: [2-[[[(2R,3R,5R)-5-(4-amino-2H-pyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-[[2-[[2-(2-carbamoylbutylsulfanyl)cyclobutyl]sulfanylmethyl]-4-oxo-6-(3-oxobutoxy)hexanoyl]amino]propanoate
• PubChem CID: 159192268
• Molecular Formula: C35H54F2N5O15PS2
• Molecular Weight: 917.94 g/mol
• Exact Mass: 917.28
• IUPAC Name: [2-[[[(2R,3R,5R)-5-(4-amino-2H-pyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-[[2-[[2-(2-carbamoylbutylsulfanyl)cyclobutyl]sulfanylmethyl]-4-oxo-6-(3-oxobutoxy)hexanoyl]amino]propanoate
• SMILES: CCC(CSC1CCC1SCC(CC(=O)CCOCCC(C)=O)C(=O)NCCC(=O)OCC(=O)OCOP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2)C(F)(F)[C@@H]1O)C(N)=O
• InChI: InChI=1S/C35H54F2N5O15PS2/c1-3-22(32(39)48)17-59-26-4-5-27(26)60-18-23(14-24(44)9-13-52-12-8-21(2)43)33(49)40-10-6-29(45)53-16-30(46)54-20-56-58(50,51)55-15-25-31(47)35(36,37)34(57-25)42-11-7-28(38)41-19-42/h7,11,22-23,25-27,31,34,47H,3-6,8-10,12-20H2,1-2H3,(H2,38,41)(H2,39,48)(H,40,49)(H,50,51)/t22?,23?,25-,26?,27?,31-,34-/m1/s1
• InChIKey: OZKNRTCZXUUYNT-UNRLXUNKSA-N
• XLogP: 1.01
• TPSA: 295.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 29
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.94
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'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-[[[(2R,3R,5R)-5-(4-amino-2H-pyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-[[2-[[2-(2-carbamoylbutylsulfanyl)cyclobutyl]sulfanylmethyl]-4-oxo-6-(3-oxobutoxy)hexanoyl]amino]propanoate?

The IUPAC name of [2-[[[(2R,3R,5R)-5-(4-amino-2H-pyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-[[2-[[2-(2-carbamoylbutylsulfanyl)cyclobutyl]sulfanylmethyl]-4-oxo-6-(3-oxobutoxy)hexanoyl]amino]propanoate (CID 159192268) is [2-[[[(2R,3R,5R)-5-(4-amino-2H-pyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-[[2-[[2-(2-carbamoylbutylsulfanyl)cyclobutyl]sulfanylmethyl]-4-oxo-6-(3-oxobutoxy)hexanoyl]amino]propanoate.

What is the SMILES notation for [2-[[[(2R,3R,5R)-5-(4-amino-2H-pyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-[[2-[[2-(2-carbamoylbutylsulfanyl)cyclobutyl]sulfanylmethyl]-4-oxo-6-(3-oxobutoxy)hexanoyl]amino]propanoate?

The canonical SMILES for [2-[[[(2R,3R,5R)-5-(4-amino-2H-pyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-[[2-[[2-(2-carbamoylbutylsulfanyl)cyclobutyl]sulfanylmethyl]-4-oxo-6-(3-oxobutoxy)hexanoyl]amino]propanoate is CCC(CSC1CCC1SCC(CC(=O)CCOCCC(C)=O)C(=O)NCCC(=O)OCC(=O)OCOP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2)C(F)(F)[C@@H]1O)C(N)=O.

What is the InChIKey of [2-[[[(2R,3R,5R)-5-(4-amino-2H-pyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-[[2-[[2-(2-carbamoylbutylsulfanyl)cyclobutyl]sulfanylmethyl]-4-oxo-6-(3-oxobutoxy)hexanoyl]amino]propanoate?

The InChIKey is OZKNRTCZXUUYNT-UNRLXUNKSA-N. The full InChI is InChI=1S/C35H54F2N5O15PS2/c1-3-22(32(39)48)17-59-26-4-5-27(26)60-18-23(14-24(44)9-13-52-12-8-21(2)43)33(49)40-10-6-29(45)53-16-30(46)54-20-56-58(50,51)55-15-25-31(47)35(36,37)34(57-25)42-11-7-28(38)41-19-42/h7,11,22-23,25-27,31,34,47H,3-6,8-10,12-20H2,1-2H3,(H2,38,41)(H2,39,48)(H,40,49)(H,50,51)/t22?,23?,25-,26?,27?,31-,34-/m1/s1.

What are the key properties of [2-[[[(2R,3R,5R)-5-(4-amino-2H-pyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-[[2-[[2-(2-carbamoylbutylsulfanyl)cyclobutyl]sulfanylmethyl]-4-oxo-6-(3-oxobutoxy)hexanoyl]amino]propanoate?

[2-[[[(2R,3R,5R)-5-(4-amino-2H-pyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-[[2-[[2-(2-carbamoylbutylsulfanyl)cyclobutyl]sulfanylmethyl]-4-oxo-6-(3-oxobutoxy)hexanoyl]amino]propanoate has a molecular weight of 917.94 g/mol, XLogP of 1.01, 29 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[[(2R,3R,5R)-5-(4-amino-2H-pyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-[[2-[[2-(2-carbamoylbutylsulfanyl)cyclobutyl]sulfanylmethyl]-4-oxo-6-(3-oxobutoxy)hexanoyl]amino]propanoate is sourced from PubChem (CID 159192268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).