[3-(2,4-dichlorophenoxy)-2-[[(2R,3R)-4,4-difluoro-3-hydroxy-5-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phenoxy]-oxido-[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]iminophosphanium

C33H36Cl2F2N5O10P — CID 140699570

IUPAC[3-(2,4-dichlorophenoxy)-2-[[(2R,3R)-4,4-difluoro-3-hydroxy-5-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phenoxy]-oxido-[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]iminophosphanium
SMILESCC(C)OC(=O)[C@H](C)/N=[P+](\[O-])Oc1cccc(Oc2ccc(Cl)cc2Cl)c1OC[C@H]1OC(n2ccc(NC(=O)[C@@H]3CCCN3C)nc2=O)C(F)(F)[C@@H]1O
InChIInChI=1S/C33H36Cl2F2N5O10P/c1-17(2)49-30(45)18(3)40-53(47)52-24-9-5-8-23(50-22-11-10-19(34)15-20(22)35)27(24)48-16-25-28(43)33(36,37)31(51-25)42-14-12-26(39-32(42)46)38-29(44)21-7-6-13-41(21)4/h5,8-12,14-15,17-18,21,25,28,31,43H,6-7,13,16H2,1-4H3,(H,38,39,44,46)/t18-,21-,25+,28+,31?/m0/s1
InChIKeyCLRSHNFVENEZTC-RVBPFXBBSA-N
MW802.55 g/mol
LogP4.92
Rot. Bonds13

About [3-(2,4-dichlorophenoxy)-2-[[(2R,3R)-4,4-difluoro-3-hydroxy-5-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phenoxy]-oxido-[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]iminophosphanium

[3-(2,4-dichlorophenoxy)-2-[[(2R,3R)-4,4-difluoro-3-hydroxy-5-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phenoxy]-oxido-[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]iminophosphanium (PubChem CID 140699570) has the molecular formula C33H36Cl2F2N5O10P and a molecular weight of 802.55 g/mol. Its IUPAC name is [3-(2,4-dichlorophenoxy)-2-[[(2R,3R)-4,4-difluoro-3-hydroxy-5-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phenoxy]-oxido-[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]iminophosphanium.

Molecular Properties

Compound Name[3-(2,4-dichlorophenoxy)-2-[[(2R,3R)-4,4-difluoro-3-hydroxy-5-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phenoxy]-oxido-[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]iminophosphanium
PubChem CID140699570
Molecular FormulaC33H36Cl2F2N5O10P
Molecular Weight802.55 g/mol
Exact Mass801.15
IUPAC Name[3-(2,4-dichlorophenoxy)-2-[[(2R,3R)-4,4-difluoro-3-hydroxy-5-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phenoxy]-oxido-[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]iminophosphanium
SMILESCC(C)OC(=O)[C@H](C)/N=[P+](\[O-])Oc1cccc(Oc2ccc(Cl)cc2Cl)c1OC[C@H]1OC(n2ccc(NC(=O)[C@@H]3CCCN3C)nc2=O)C(F)(F)[C@@H]1O
InChIInChI=1S/C33H36Cl2F2N5O10P/c1-17(2)49-30(45)18(3)40-53(47)52-24-9-5-8-23(50-22-11-10-19(34)15-20(22)35)27(24)48-16-25-28(43)33(36,37)31(51-25)42-14-12-26(39-32(42)46)38-29(44)21-7-6-13-41(21)4/h5,8-12,14-15,17-18,21,25,28,31,43H,6-7,13,16H2,1-4H3,(H,38,39,44,46)/t18-,21-,25+,28+,31?/m0/s1
InChIKeyCLRSHNFVENEZTC-RVBPFXBBSA-N
XLogP4.92
TPSA186.10 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.55
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [3-(2,4-dichlorophenoxy)-2-[[(2R,3R)-4,4-difluoro-3-hydroxy-5-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phenoxy]-oxido-[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]iminophosphanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 118672183
CID 118672183
CID 118672161
CID 118672161
propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 86270312
CID 118672165
CID 118672165
N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2,3,4-trimethoxybenzamide
CID 90153574
N-[1-[(2R,4R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide
CID 144625625
propan-2-yl 2-[[[5-[4-[[2-(dimethylamino)acetyl]amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 123679084
N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,5-dimethoxy-4-methylbenzamide
CID 161308062
ethyl (2S)-2-[[(2R,3S,5R)-5-[4-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]oxypropanoate
CID 164942900
[(1S)-1-carboxyethyl]imino-[3,4-dichloro-2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phenoxy]-oxidophosphanium
CID 151177374
(1-methylpiperidin-4-yl) 2-[[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[2-oxo-4-(propan-2-ylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 153333581
propan-2-yl (2R)-2-[[[(2R,3R)-5-[4-[(2,2-dimethyl-3,4-dihydrochromene-6-carbonyl)amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 126731174

Frequently Asked Questions

What is the IUPAC name of [3-(2,4-dichlorophenoxy)-2-[[(2R,3R)-4,4-difluoro-3-hydroxy-5-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phenoxy]-oxido-[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]iminophosphanium?
The IUPAC name of [3-(2,4-dichlorophenoxy)-2-[[(2R,3R)-4,4-difluoro-3-hydroxy-5-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phenoxy]-oxido-[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]iminophosphanium (CID 140699570) is [3-(2,4-dichlorophenoxy)-2-[[(2R,3R)-4,4-difluoro-3-hydroxy-5-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phenoxy]-oxido-[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]iminophosphanium.
What is the SMILES notation for [3-(2,4-dichlorophenoxy)-2-[[(2R,3R)-4,4-difluoro-3-hydroxy-5-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phenoxy]-oxido-[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]iminophosphanium?
The canonical SMILES for [3-(2,4-dichlorophenoxy)-2-[[(2R,3R)-4,4-difluoro-3-hydroxy-5-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phenoxy]-oxido-[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]iminophosphanium is CC(C)OC(=O)[C@H](C)/N=[P+](\[O-])Oc1cccc(Oc2ccc(Cl)cc2Cl)c1OC[C@H]1OC(n2ccc(NC(=O)[C@@H]3CCCN3C)nc2=O)C(F)(F)[C@@H]1O.
What is the InChIKey of [3-(2,4-dichlorophenoxy)-2-[[(2R,3R)-4,4-difluoro-3-hydroxy-5-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phenoxy]-oxido-[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]iminophosphanium?
The InChIKey is CLRSHNFVENEZTC-RVBPFXBBSA-N. The full InChI is InChI=1S/C33H36Cl2F2N5O10P/c1-17(2)49-30(45)18(3)40-53(47)52-24-9-5-8-23(50-22-11-10-19(34)15-20(22)35)27(24)48-16-25-28(43)33(36,37)31(51-25)42-14-12-26(39-32(42)46)38-29(44)21-7-6-13-41(21)4/h5,8-12,14-15,17-18,21,25,28,31,43H,6-7,13,16H2,1-4H3,(H,38,39,44,46)/t18-,21-,25+,28+,31?/m0/s1.
What are the key properties of [3-(2,4-dichlorophenoxy)-2-[[(2R,3R)-4,4-difluoro-3-hydroxy-5-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phenoxy]-oxido-[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]iminophosphanium?
[3-(2,4-dichlorophenoxy)-2-[[(2R,3R)-4,4-difluoro-3-hydroxy-5-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phenoxy]-oxido-[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]iminophosphanium has a molecular weight of 802.55 g/mol, XLogP of 4.92, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,4-dichlorophenoxy)-2-[[(2R,3R)-4,4-difluoro-3-hydroxy-5-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phenoxy]-oxido-[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]iminophosphanium is sourced from PubChem (CID 140699570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).