(2,4-difluorophenyl)methyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-[(2,4-difluorophenyl)methoxy]-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate

C32H36F4N7O10P — CID 56926387

IUPAC(2,4-difluorophenyl)methyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-[(2,4-difluorophenyl)methoxy]-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
SMILESCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](C)C(=O)OCc2ccc(F)cc2F)N[C@@H](C)C(=O)OCc2ccc(F)cc2F)[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C32H36F4N7O10P/c1-15(28(45)50-11-17-5-7-19(33)9-21(17)35)41-54(48,42-16(2)29(46)51-12-18-6-8-20(34)10-22(18)36)52-13-23-25(44)32(3,47)30(53-23)43-14-38-24-26(43)39-31(37)40-27(24)49-4/h5-10,14-16,23,25,30,44,47H,11-13H2,1-4H3,(H2,37,39,40)(H2,41,42,48)/t15-,16-,23+,25+,30+,32+/m0/s1
InChIKeyYWRCLMGVOOQDQF-IFAITELYSA-N
MW785.64 g/mol
LogP2.55
Rot. Bonds15

About (2,4-difluorophenyl)methyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-[(2,4-difluorophenyl)methoxy]-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate

(2,4-difluorophenyl)methyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-[(2,4-difluorophenyl)methoxy]-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate (PubChem CID 56926387) has the molecular formula C32H36F4N7O10P and a molecular weight of 785.64 g/mol. Its IUPAC name is (2,4-difluorophenyl)methyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-[(2,4-difluorophenyl)methoxy]-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate.

Molecular Properties

Compound Name(2,4-difluorophenyl)methyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-[(2,4-difluorophenyl)methoxy]-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
PubChem CID56926387
Molecular FormulaC32H36F4N7O10P
Molecular Weight785.64 g/mol
Exact Mass785.22
IUPAC Name(2,4-difluorophenyl)methyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-[(2,4-difluorophenyl)methoxy]-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
SMILESCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](C)C(=O)OCc2ccc(F)cc2F)N[C@@H](C)C(=O)OCc2ccc(F)cc2F)[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C32H36F4N7O10P/c1-15(28(45)50-11-17-5-7-19(33)9-21(17)35)41-54(48,42-16(2)29(46)51-12-18-6-8-20(34)10-22(18)36)52-13-23-25(44)32(3,47)30(53-23)43-14-38-24-26(43)39-31(37)40-27(24)49-4/h5-10,14-16,23,25,30,44,47H,11-13H2,1-4H3,(H2,37,39,40)(H2,41,42,48)/t15-,16-,23+,25+,30+,32+/m0/s1
InChIKeyYWRCLMGVOOQDQF-IFAITELYSA-N
XLogP2.55
TPSA231.50 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.64
LogP ≤ 52.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (2,4-difluorophenyl)methyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-[(2,4-difluorophenyl)methoxy]-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,4-difluorophenyl)methyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-[(2,4-difluorophenyl)methoxy]-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?
The IUPAC name of (2,4-difluorophenyl)methyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-[(2,4-difluorophenyl)methoxy]-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate (CID 56926387) is (2,4-difluorophenyl)methyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-[(2,4-difluorophenyl)methoxy]-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate.
What is the SMILES notation for (2,4-difluorophenyl)methyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-[(2,4-difluorophenyl)methoxy]-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?
The canonical SMILES for (2,4-difluorophenyl)methyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-[(2,4-difluorophenyl)methoxy]-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate is COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](C)C(=O)OCc2ccc(F)cc2F)N[C@@H](C)C(=O)OCc2ccc(F)cc2F)[C@@H](O)[C@@]1(C)O.
What is the InChIKey of (2,4-difluorophenyl)methyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-[(2,4-difluorophenyl)methoxy]-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?
The InChIKey is YWRCLMGVOOQDQF-IFAITELYSA-N. The full InChI is InChI=1S/C32H36F4N7O10P/c1-15(28(45)50-11-17-5-7-19(33)9-21(17)35)41-54(48,42-16(2)29(46)51-12-18-6-8-20(34)10-22(18)36)52-13-23-25(44)32(3,47)30(53-23)43-14-38-24-26(43)39-31(37)40-27(24)49-4/h5-10,14-16,23,25,30,44,47H,11-13H2,1-4H3,(H2,37,39,40)(H2,41,42,48)/t15-,16-,23+,25+,30+,32+/m0/s1.
What are the key properties of (2,4-difluorophenyl)methyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-[(2,4-difluorophenyl)methoxy]-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?
(2,4-difluorophenyl)methyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-[(2,4-difluorophenyl)methoxy]-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate has a molecular weight of 785.64 g/mol, XLogP of 2.55, 15 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluorophenyl)methyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-[(2,4-difluorophenyl)methoxy]-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate is sourced from PubChem (CID 56926387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).