[(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2,2,2-trifluoroacetyl)amino]octanoate

About [(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2,2,2-trifluoroacetyl)amino]octanoate

[(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2,2,2-trifluoroacetyl)amino]octanoate (PubChem CID 140749568) has the molecular formula C34H49F3N10O17P2 and a molecular weight of 988.76 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2,2,2-trifluoroacetyl)amino]octanoate.

Molecular Properties

Compound Name	[(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2,2,2-trifluoroacetyl)amino]octanoate
PubChem CID	140749568
Molecular Formula	C34H49F3N10O17P2
Molecular Weight	988.76 g/mol
Exact Mass	988.27
IUPAC Name	[(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2,2,2-trifluoroacetyl)amino]octanoate
SMILES	CC(C)(C)OC(=O)N[C@@H](CCCCCCNC(=O)C(F)(F)F)C(=O)O[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(=O)(O)O[C@H]1C[C@H](n2ccc(N)nc2=O)O[C@@H]1COP(=O)(O)O
InChI	InChI=1S/C34H49F3N10O17P2/c1-33(2,3)63-32(52)44-17(8-6-4-5-7-10-40-30(50)34(35,36)37)29(49)62-25-20(61-28(24(25)48)47-16-43-23-26(39)41-15-42-27(23)47)14-59-66(56,57)64-18-12-22(46-11-9-21(38)45-31(46)51)60-19(18)13-58-65(53,54)55/h9,11,15-20,22,24-25,28,48H,4-8,10,12-14H2,1-3H3,(H,40,50)(H,44,52)(H,56,57)(H2,38,45,51)(H2,39,41,42)(H2,53,54,55)/t17-,18-,19+,20+,22+,24+,25+,28+/m0/s1
InChIKey	LSZPWTDYNUBBEB-WOELZWLGSA-N
XLogP	0.84
TPSA	385.47 Å²
H-Bond Donors	8
H-Bond Acceptors	22
Rotatable Bonds	20
Heavy Atoms	66
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	988.76
LogP ≤ 5	0.84
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2,2,2-trifluoroacetyl)amino]octanoate?

The IUPAC name of [(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2,2,2-trifluoroacetyl)amino]octanoate (CID 140749568) is [(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2,2,2-trifluoroacetyl)amino]octanoate.

What is the SMILES notation for [(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2,2,2-trifluoroacetyl)amino]octanoate?

The canonical SMILES for [(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2,2,2-trifluoroacetyl)amino]octanoate is CC(C)(C)OC(=O)N[C@@H](CCCCCCNC(=O)C(F)(F)F)C(=O)O[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(=O)(O)O[C@H]1C[C@H](n2ccc(N)nc2=O)O[C@@H]1COP(=O)(O)O.

What is the InChIKey of [(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2,2,2-trifluoroacetyl)amino]octanoate?

The InChIKey is LSZPWTDYNUBBEB-WOELZWLGSA-N. The full InChI is InChI=1S/C34H49F3N10O17P2/c1-33(2,3)63-32(52)44-17(8-6-4-5-7-10-40-30(50)34(35,36)37)29(49)62-25-20(61-28(24(25)48)47-16-43-23-26(39)41-15-42-27(23)47)14-59-66(56,57)64-18-12-22(46-11-9-21(38)45-31(46)51)60-19(18)13-58-65(53,54)55/h9,11,15-20,22,24-25,28,48H,4-8,10,12-14H2,1-3H3,(H,40,50)(H,44,52)(H,56,57)(H2,38,45,51)(H2,39,41,42)(H2,53,54,55)/t17-,18-,19+,20+,22+,24+,25+,28+/m0/s1.

What are the key properties of [(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2,2,2-trifluoroacetyl)amino]octanoate?

Where does this data come from?

All data for [(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2,2,2-trifluoroacetyl)amino]octanoate is sourced from PubChem (CID 140749568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).