N-[3-[(2R,3R,4R,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-2-phenylethyl]-4-hydroxyoxolan-3-yl]oxypropyl]-2,2,2-trifluoroacetamide

C42H41F3N4O9 — CID 87921579

IUPACN-[3-[(2R,3R,4R,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-2-phenylethyl]-4-hydroxyoxolan-3-yl]oxypropyl]-2,2,2-trifluoroacetamide
SMILESCOc1ccc(C(OC(C(=O)c2ccccc2)[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](OCCCNC(=O)C(F)(F)F)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C42H41F3N4O9/c1-54-30-18-14-28(15-19-30)41(27-12-7-4-8-13-27,29-16-20-31(55-2)21-17-29)58-36(33(50)26-10-5-3-6-11-26)35-34(51)37(56-25-9-23-47-39(52)42(43,44)45)38(57-35)49-24-22-32(46)48-40(49)53/h3-8,10-22,24,34-38,51H,9,23,25H2,1-2H3,(H,47,52)(H2,46,48,53)/t34-,35+,36?,37-,38-/m1/s1
InChIKeyHVVFJLZFYVIKTF-XRHBTFAVSA-N
MW802.80 g/mol
LogP4.82
Rot. Bonds16

About N-[3-[(2R,3R,4R,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-2-phenylethyl]-4-hydroxyoxolan-3-yl]oxypropyl]-2,2,2-trifluoroacetamide

N-[3-[(2R,3R,4R,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-2-phenylethyl]-4-hydroxyoxolan-3-yl]oxypropyl]-2,2,2-trifluoroacetamide (PubChem CID 87921579) has the molecular formula C42H41F3N4O9 and a molecular weight of 802.80 g/mol. Its IUPAC name is N-[3-[(2R,3R,4R,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-2-phenylethyl]-4-hydroxyoxolan-3-yl]oxypropyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-[(2R,3R,4R,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-2-phenylethyl]-4-hydroxyoxolan-3-yl]oxypropyl]-2,2,2-trifluoroacetamide
PubChem CID87921579
Molecular FormulaC42H41F3N4O9
Molecular Weight802.80 g/mol
Exact Mass802.28
IUPAC NameN-[3-[(2R,3R,4R,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-2-phenylethyl]-4-hydroxyoxolan-3-yl]oxypropyl]-2,2,2-trifluoroacetamide
SMILESCOc1ccc(C(OC(C(=O)c2ccccc2)[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](OCCCNC(=O)C(F)(F)F)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C42H41F3N4O9/c1-54-30-18-14-28(15-19-30)41(27-12-7-4-8-13-27,29-16-20-31(55-2)21-17-29)58-36(33(50)26-10-5-3-6-11-26)35-34(51)37(56-25-9-23-47-39(52)42(43,44)45)38(57-35)49-24-22-32(46)48-40(49)53/h3-8,10-22,24,34-38,51H,9,23,25H2,1-2H3,(H,47,52)(H2,46,48,53)/t34-,35+,36?,37-,38-/m1/s1
InChIKeyHVVFJLZFYVIKTF-XRHBTFAVSA-N
XLogP4.82
TPSA173.46 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.80
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze N-[3-[(2R,3R,4R,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-2-phenylethyl]-4-hydroxyoxolan-3-yl]oxypropyl]-2,2,2-trifluoroacetamide with MolForge

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Related Compounds

4-amino-1-[(2R,3R,4R,5S)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-2-phenylethyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidin-2-one
CID 21356198
4-amino-1-[(2R,3S,4S,5S)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxopropyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one
CID 66991095
2-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]-2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-phenylethanone
CID 21356197
N-[1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
CID 11844063
4-amino-1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one
CID 14410867
3-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxopropyl]-4-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 87355255
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[2-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-2-phenylethyl]-4-fluorooxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]ethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 118953038
N-[6-[[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]hexyl]-2,2,2-trifluoroacetamide
CID 11104544
2-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-phenylethanone
CID 118953083
N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 135480468
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxyphosphonamidous acid
CID 56637004
4-amino-1-[(2R,4S,5R)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-2-phenylethyl]-4-[[di(propan-2-yl)amino]-[[(2S)-1-(4-methoxybenzoyl)pyrrolidin-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]pyrimidin-2-one
CID 21356204

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2R,3R,4R,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-2-phenylethyl]-4-hydroxyoxolan-3-yl]oxypropyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-[(2R,3R,4R,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-2-phenylethyl]-4-hydroxyoxolan-3-yl]oxypropyl]-2,2,2-trifluoroacetamide (CID 87921579) is N-[3-[(2R,3R,4R,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-2-phenylethyl]-4-hydroxyoxolan-3-yl]oxypropyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-[(2R,3R,4R,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-2-phenylethyl]-4-hydroxyoxolan-3-yl]oxypropyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-[(2R,3R,4R,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-2-phenylethyl]-4-hydroxyoxolan-3-yl]oxypropyl]-2,2,2-trifluoroacetamide is COc1ccc(C(OC(C(=O)c2ccccc2)[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](OCCCNC(=O)C(F)(F)F)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[3-[(2R,3R,4R,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-2-phenylethyl]-4-hydroxyoxolan-3-yl]oxypropyl]-2,2,2-trifluoroacetamide?
The InChIKey is HVVFJLZFYVIKTF-XRHBTFAVSA-N. The full InChI is InChI=1S/C42H41F3N4O9/c1-54-30-18-14-28(15-19-30)41(27-12-7-4-8-13-27,29-16-20-31(55-2)21-17-29)58-36(33(50)26-10-5-3-6-11-26)35-34(51)37(56-25-9-23-47-39(52)42(43,44)45)38(57-35)49-24-22-32(46)48-40(49)53/h3-8,10-22,24,34-38,51H,9,23,25H2,1-2H3,(H,47,52)(H2,46,48,53)/t34-,35+,36?,37-,38-/m1/s1.
What are the key properties of N-[3-[(2R,3R,4R,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-2-phenylethyl]-4-hydroxyoxolan-3-yl]oxypropyl]-2,2,2-trifluoroacetamide?
N-[3-[(2R,3R,4R,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-2-phenylethyl]-4-hydroxyoxolan-3-yl]oxypropyl]-2,2,2-trifluoroacetamide has a molecular weight of 802.80 g/mol, XLogP of 4.82, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2R,3R,4R,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-2-phenylethyl]-4-hydroxyoxolan-3-yl]oxypropyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 87921579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).