methyl 2-[[[4,4-difluoro-5-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]-methylamino]acetate

C25H32F2N5O8P — CID 144714790

IUPACmethyl 2-[[[4,4-difluoro-5-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]-methylamino]acetate
SMILESCOC(=O)CN(C)P(=O)(OCC1CC(F)(F)C(n2ccc(NC(=O)[C@@H]3CCCN3C)nc2=O)O1)Oc1ccccc1
InChIInChI=1S/C25H32F2N5O8P/c1-30-12-7-10-19(30)22(34)28-20-11-13-32(24(35)29-20)23-25(26,27)14-18(39-23)16-38-41(36,31(2)15-21(33)37-3)40-17-8-5-4-6-9-17/h4-6,8-9,11,13,18-19,23H,7,10,12,14-16H2,1-3H3,(H,28,29,34,35)/t18?,19-,23?,41?/m0/s1
InChIKeyABQORMKHROSJIT-SNIKKJCGSA-N
MW599.53 g/mol
LogP2.51
Rot. Bonds11

About methyl 2-[[[4,4-difluoro-5-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]-methylamino]acetate

methyl 2-[[[4,4-difluoro-5-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]-methylamino]acetate (PubChem CID 144714790) has the molecular formula C25H32F2N5O8P and a molecular weight of 599.53 g/mol. Its IUPAC name is methyl 2-[[[4,4-difluoro-5-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[[4,4-difluoro-5-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]-methylamino]acetate
PubChem CID144714790
Molecular FormulaC25H32F2N5O8P
Molecular Weight599.53 g/mol
Exact Mass599.20
IUPAC Namemethyl 2-[[[4,4-difluoro-5-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]-methylamino]acetate
SMILESCOC(=O)CN(C)P(=O)(OCC1CC(F)(F)C(n2ccc(NC(=O)[C@@H]3CCCN3C)nc2=O)O1)Oc1ccccc1
InChIInChI=1S/C25H32F2N5O8P/c1-30-12-7-10-19(30)22(34)28-20-11-13-32(24(35)29-20)23-25(26,27)14-18(39-23)16-38-41(36,31(2)15-21(33)37-3)40-17-8-5-4-6-9-17/h4-6,8-9,11,13,18-19,23H,7,10,12,14-16H2,1-3H3,(H,28,29,34,35)/t18?,19-,23?,41?/m0/s1
InChIKeyABQORMKHROSJIT-SNIKKJCGSA-N
XLogP2.51
TPSA141.53 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.53
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl 2-[[[4,4-difluoro-5-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]-methylamino]acetate with MolForge

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Related Compounds

benzyl N-[1-[3,3-difluoro-5-[[[(1-methyl-2-oxopiperidin-3-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate;benzyl hydrogen carbonate
CID 144827946
propan-2-yl (2S)-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 86267275
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 118672183
CID 118672183
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
propan-2-yl (2S)-2-[[[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 90380630
[(2R,3R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4,4-difluoro-2-[[[[(3S)-2-oxooxolan-3-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] propanoate
CID 144827938
[(2S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3,3-difluorooxolan-2-yl]methyl benzoate
CID 20871291
4-amino-1-[3,3-difluoro-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 144532425
4-[2-(dimethylamino)ethylamino]-1-[(2R)-5-[[2-(dimethylamino)ethylamino]methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one
CID 162557097
2-morpholin-4-ylethyl 2-[[[(2S,5R)-5-[4-[(5,7-dimethoxy-1-benzofuran-2-yl)methoxycarbonylamino]-2-oxopyrimidin-1-yl]-4,4-difluorooxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetate
CID 139376589
propan-2-yl (2R)-2-[[[(2R,3R)-4,4-difluoro-3-hydroxy-5-[2-oxo-4-[(2,4,6-trimethoxybenzoyl)amino]pyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 126731144

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[4,4-difluoro-5-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]-methylamino]acetate?
The IUPAC name of methyl 2-[[[4,4-difluoro-5-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]-methylamino]acetate (CID 144714790) is methyl 2-[[[4,4-difluoro-5-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]-methylamino]acetate.
What is the SMILES notation for methyl 2-[[[4,4-difluoro-5-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]-methylamino]acetate?
The canonical SMILES for methyl 2-[[[4,4-difluoro-5-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]-methylamino]acetate is COC(=O)CN(C)P(=O)(OCC1CC(F)(F)C(n2ccc(NC(=O)[C@@H]3CCCN3C)nc2=O)O1)Oc1ccccc1.
What is the InChIKey of methyl 2-[[[4,4-difluoro-5-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]-methylamino]acetate?
The InChIKey is ABQORMKHROSJIT-SNIKKJCGSA-N. The full InChI is InChI=1S/C25H32F2N5O8P/c1-30-12-7-10-19(30)22(34)28-20-11-13-32(24(35)29-20)23-25(26,27)14-18(39-23)16-38-41(36,31(2)15-21(33)37-3)40-17-8-5-4-6-9-17/h4-6,8-9,11,13,18-19,23H,7,10,12,14-16H2,1-3H3,(H,28,29,34,35)/t18?,19-,23?,41?/m0/s1.
What are the key properties of methyl 2-[[[4,4-difluoro-5-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]-methylamino]acetate?
methyl 2-[[[4,4-difluoro-5-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]-methylamino]acetate has a molecular weight of 599.53 g/mol, XLogP of 2.51, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[4,4-difluoro-5-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]-methylamino]acetate is sourced from PubChem (CID 144714790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).