4-amino-1-[5-[[(benzylamino)-[(2-methylphenyl)methoxy]phosphoryl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one

C24H27F2N4O6P — CID 76555678

IUPAC4-amino-1-[5-[[(benzylamino)-[(2-methylphenyl)methoxy]phosphoryl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
SMILESCc1ccccc1COP(=O)(NCc1ccccc1)OCC1OC(n2ccc(N)nc2=O)C(F)(F)C1O
InChIInChI=1S/C24H27F2N4O6P/c1-16-7-5-6-10-18(16)14-34-37(33,28-13-17-8-3-2-4-9-17)35-15-19-21(31)24(25,26)22(36-19)30-12-11-20(27)29-23(30)32/h2-12,19,21-22,31H,13-15H2,1H3,(H,28,33)(H2,27,29,32)
InChIKeyRYPOYOJNVLJAJE-UHFFFAOYSA-N
MW536.47 g/mol
LogP3.16
Rot. Bonds10

About 4-amino-1-[5-[[(benzylamino)-[(2-methylphenyl)methoxy]phosphoryl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one

4-amino-1-[5-[[(benzylamino)-[(2-methylphenyl)methoxy]phosphoryl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one (PubChem CID 76555678) has the molecular formula C24H27F2N4O6P and a molecular weight of 536.47 g/mol. Its IUPAC name is 4-amino-1-[5-[[(benzylamino)-[(2-methylphenyl)methoxy]phosphoryl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[5-[[(benzylamino)-[(2-methylphenyl)methoxy]phosphoryl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
PubChem CID76555678
Molecular FormulaC24H27F2N4O6P
Molecular Weight536.47 g/mol
Exact Mass536.16
IUPAC Name4-amino-1-[5-[[(benzylamino)-[(2-methylphenyl)methoxy]phosphoryl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
SMILESCc1ccccc1COP(=O)(NCc1ccccc1)OCC1OC(n2ccc(N)nc2=O)C(F)(F)C1O
InChIInChI=1S/C24H27F2N4O6P/c1-16-7-5-6-10-18(16)14-34-37(33,28-13-17-8-3-2-4-9-17)35-15-19-21(31)24(25,26)22(36-19)30-12-11-20(27)29-23(30)32/h2-12,19,21-22,31H,13-15H2,1H3,(H,28,33)(H2,27,29,32)
InChIKeyRYPOYOJNVLJAJE-UHFFFAOYSA-N
XLogP3.16
TPSA137.93 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.47
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-[(2R,4R,5R)-5-[[(benzylamino)-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phosphoryl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 134563463
benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 134694283
benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 157437787
N-benzyl-[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphonamidic acid
CID 134571211
S-[2-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
CID 88943417
4-amino-1-[5-[[(benzylamino)-[(2-methylphenyl)methoxy]phosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,3,5-triazin-2-one
CID 76555680
S-[2-[[(3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
CID 88884526
4-amino-1-[3,3-difluoro-4-hydroxy-5-(trimethylsilyloxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10019846
4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 90213479
4-amino-1-[(2R,3R,4R,5R)-3,4-dihydroxy-3-methyl-5-[[[[(2S)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one
CID 59367500
4-amino-1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(prop-1-enoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 167685078
1-O-benzyl 4-O-(3-methylbutyl) (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate
CID 127028825

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[5-[[(benzylamino)-[(2-methylphenyl)methoxy]phosphoryl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[5-[[(benzylamino)-[(2-methylphenyl)methoxy]phosphoryl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one (CID 76555678) is 4-amino-1-[5-[[(benzylamino)-[(2-methylphenyl)methoxy]phosphoryl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[5-[[(benzylamino)-[(2-methylphenyl)methoxy]phosphoryl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[5-[[(benzylamino)-[(2-methylphenyl)methoxy]phosphoryl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one is Cc1ccccc1COP(=O)(NCc1ccccc1)OCC1OC(n2ccc(N)nc2=O)C(F)(F)C1O.
What is the InChIKey of 4-amino-1-[5-[[(benzylamino)-[(2-methylphenyl)methoxy]phosphoryl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one?
The InChIKey is RYPOYOJNVLJAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N4O6P/c1-16-7-5-6-10-18(16)14-34-37(33,28-13-17-8-3-2-4-9-17)35-15-19-21(31)24(25,26)22(36-19)30-12-11-20(27)29-23(30)32/h2-12,19,21-22,31H,13-15H2,1H3,(H,28,33)(H2,27,29,32).
What are the key properties of 4-amino-1-[5-[[(benzylamino)-[(2-methylphenyl)methoxy]phosphoryl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one?
4-amino-1-[5-[[(benzylamino)-[(2-methylphenyl)methoxy]phosphoryl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one has a molecular weight of 536.47 g/mol, XLogP of 3.16, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[5-[[(benzylamino)-[(2-methylphenyl)methoxy]phosphoryl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 76555678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).