1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[[[[(3S)-2-oxooxolan-3-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-1-ethenyl-3-methylurea

C19H24F2N3O8P — CID 118016206

IUPAC1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[[[[(3S)-2-oxooxolan-3-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-1-ethenyl-3-methylurea
SMILESC=CN(C(=O)NC)[C@@H]1O[C@H](CO[P@](=O)(N[C@H]2CCOC2=O)Oc2ccccc2)[C@@H](O)C1(F)F
InChIInChI=1S/C19H24F2N3O8P/c1-3-24(18(27)22-2)17-19(20,21)15(25)14(31-17)11-30-33(28,23-13-9-10-29-16(13)26)32-12-7-5-4-6-8-12/h3-8,13-15,17,25H,1,9-11H2,2H3,(H,22,27)(H,23,28)/t13-,14+,15+,17+,33+/m0/s1
InChIKeyMWELPJDQQIGUBC-CJZRAFFLSA-N
MW491.38 g/mol
LogP1.60
Rot. Bonds9

About 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[[[[(3S)-2-oxooxolan-3-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-1-ethenyl-3-methylurea

1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[[[[(3S)-2-oxooxolan-3-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-1-ethenyl-3-methylurea (PubChem CID 118016206) has the molecular formula C19H24F2N3O8P and a molecular weight of 491.38 g/mol. Its IUPAC name is 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[[[[(3S)-2-oxooxolan-3-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-1-ethenyl-3-methylurea.

Molecular Properties

Compound Name1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[[[[(3S)-2-oxooxolan-3-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-1-ethenyl-3-methylurea
PubChem CID118016206
Molecular FormulaC19H24F2N3O8P
Molecular Weight491.38 g/mol
Exact Mass491.13
IUPAC Name1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[[[[(3S)-2-oxooxolan-3-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-1-ethenyl-3-methylurea
SMILESC=CN(C(=O)NC)[C@@H]1O[C@H](CO[P@](=O)(N[C@H]2CCOC2=O)Oc2ccccc2)[C@@H](O)C1(F)F
InChIInChI=1S/C19H24F2N3O8P/c1-3-24(18(27)22-2)17-19(20,21)15(25)14(31-17)11-30-33(28,23-13-9-10-29-16(13)26)32-12-7-5-4-6-8-12/h3-8,13-15,17,25H,1,9-11H2,2H3,(H,22,27)(H,23,28)/t13-,14+,15+,17+,33+/m0/s1
InChIKeyMWELPJDQQIGUBC-CJZRAFFLSA-N
XLogP1.60
TPSA135.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.38
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[[[[(3S)-2-oxooxolan-3-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-1-ethenyl-3-methylurea with MolForge

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Related Compounds

1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-[[[(2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-4-methylidenepyrimidin-2-one
CID 118016205
1-[3,3-difluoro-4-hydroxy-5-[[[(2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 123785610
1-[(4R)-3,3-difluoro-4-hydroxy-5-[[(4-methylphenoxy)-[[(3S)-2-oxooxolan-3-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one
CID 118016218
6-amino-5-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[[[(2-oxooxepan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-1H-pyrimidin-2-one
CID 118008620
3-[[methoxy(phenoxy)phosphoryl]amino]oxolan-2-one
CID 150064930
[(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
1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-5-[[[(1-methyl-2-oxopiperidin-3-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-4-methylidenepyrimidin-2-one;1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-5-[[[(1-methyl-2-oxopyrrolidin-3-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-4-methylidenepyrimidin-2-one;1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[[[[(3S)-2-oxooxolan-3-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-4-methylidenepyrimidin-2-one
CID 157118674
benzyl [(3R,5R)-4,4-difluoro-2-[[[[(3S)-2-oxooxolan-3-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] carbonate
CID 154487205
1-[5-[[[(5,5-dimethyl-2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 123345235
benzyl [3-methyl-4-[[(2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxybutan-2-yl] carbonate
CID 123987343
N-[(3R,4R)-3-fluoro-5-[[fluoro(phenoxy)phosphoryl]oxymethyl]-4-hydroxy-3-methyloxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide
CID 130391095
4-amino-1-[5-[[[(5,5-dimethyl-2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]-1-methylpyrimidin-1-ium-2-one
CID 123810035

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[[[[(3S)-2-oxooxolan-3-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-1-ethenyl-3-methylurea?
The IUPAC name of 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[[[[(3S)-2-oxooxolan-3-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-1-ethenyl-3-methylurea (CID 118016206) is 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[[[[(3S)-2-oxooxolan-3-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-1-ethenyl-3-methylurea.
What is the SMILES notation for 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[[[[(3S)-2-oxooxolan-3-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-1-ethenyl-3-methylurea?
The canonical SMILES for 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[[[[(3S)-2-oxooxolan-3-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-1-ethenyl-3-methylurea is C=CN(C(=O)NC)[C@@H]1O[C@H](CO[P@](=O)(N[C@H]2CCOC2=O)Oc2ccccc2)[C@@H](O)C1(F)F.
What is the InChIKey of 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[[[[(3S)-2-oxooxolan-3-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-1-ethenyl-3-methylurea?
The InChIKey is MWELPJDQQIGUBC-CJZRAFFLSA-N. The full InChI is InChI=1S/C19H24F2N3O8P/c1-3-24(18(27)22-2)17-19(20,21)15(25)14(31-17)11-30-33(28,23-13-9-10-29-16(13)26)32-12-7-5-4-6-8-12/h3-8,13-15,17,25H,1,9-11H2,2H3,(H,22,27)(H,23,28)/t13-,14+,15+,17+,33+/m0/s1.
What are the key properties of 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[[[[(3S)-2-oxooxolan-3-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-1-ethenyl-3-methylurea?
1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[[[[(3S)-2-oxooxolan-3-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-1-ethenyl-3-methylurea has a molecular weight of 491.38 g/mol, XLogP of 1.60, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[[[[(3S)-2-oxooxolan-3-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-1-ethenyl-3-methylurea is sourced from PubChem (CID 118016206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).