CID 66778715

C32H31F2N6O9P — CID 66778715

IUPAC—
SMILESCOc1nc(N)nc2c1ncn2C1O[C@H](COc2ccc3ccccc3c2O/[P+]([O-])=N\[C@@H](C)C(=O)OCc2ccc(F)cc2F)[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C32H31F2N6O9P/c1-16(29(42)47-13-18-8-10-19(33)12-21(18)34)39-50(44)49-25-20-7-5-4-6-17(20)9-11-22(25)46-14-23-26(41)32(2,43)30(48-23)40-15-36-24-27(40)37-31(35)38-28(24)45-3/h4-12,15-16,23,26,30,41,43H,13-14H2,1-3H3,(H2,35,37,38)/t16-,23+,26+,30?,32+/m0/s1
InChIKeyFWVCEVVAUBSAQH-RGZWNUNZSA-N
MW712.60 g/mol
LogP3.30
Rot. Bonds11

About CID 66778715

CID 66778715 (PubChem CID 66778715) has the molecular formula C32H31F2N6O9P and a molecular weight of 712.60 g/mol.

Molecular Properties

Compound NameCID 66778715
PubChem CID66778715
Molecular FormulaC32H31F2N6O9P
Molecular Weight712.60 g/mol
Exact Mass712.19
IUPAC Name—
SMILESCOc1nc(N)nc2c1ncn2C1O[C@H](COc2ccc3ccccc3c2O/[P+]([O-])=N\[C@@H](C)C(=O)OCc2ccc(F)cc2F)[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C32H31F2N6O9P/c1-16(29(42)47-13-18-8-10-19(33)12-21(18)34)39-50(44)49-25-20-7-5-4-6-17(20)9-11-22(25)46-14-23-26(41)32(2,43)30(48-23)40-15-36-24-27(40)37-31(35)38-28(24)45-3/h4-12,15-16,23,26,30,41,43H,13-14H2,1-3H3,(H2,35,37,38)/t16-,23+,26+,30?,32+/m0/s1
InChIKeyFWVCEVVAUBSAQH-RGZWNUNZSA-N
XLogP3.30
TPSA208.72 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.60
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

CID 66778253
CID 66778253
[2-[[(2R,3R,4S)-5-(2-amino-6-methoxypurin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy]naphthalen-1-yl]oxy-oxido-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]iminophosphanium
CID 140655401
[2-[[(2R,3S,4S)-5-(2-amino-6-methoxypurin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy]naphthalen-1-yl]oxy-[(2S)-1-(2,2-dimethylpropoxy)-1-oxopropan-2-yl]imino-oxidophosphanium
CID 140655416
[2-[[(2R,3R,4S,5R)-5-(2-amino-6-methoxypurin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy]naphthalen-1-yl]oxy-[(2S)-1-(3,3-dimethylbutoxy)-1-oxopropan-2-yl]imino-oxidophosphanium
CID 140655393
CID 66779175
CID 66779175
[2-[[(2R,3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy]naphthalen-1-yl]oxy-[(2S)-1-(2,2-dimethylpropoxy)-1-oxopropan-2-yl]imino-oxidophosphanium
CID 140655411
CID 66779465
CID 66779465
CID 90149796
CID 90149796
CID 66779155
CID 66779155
[3-[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-methylnaphthalen-1-yl]oxy-[(2S)-1-(2,2-dimethylpropoxy)-3-methyl-1-oxobutan-2-yl]imino-oxidophosphanium
CID 142710391
CID 66740922
CID 66740922
(2,4-difluorophenyl)methyl (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-ethoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 46852334

Frequently Asked Questions

What is the IUPAC name of CID 66778715?
The IUPAC name of CID 66778715 (CID 66778715) is not available.
What is the SMILES notation for CID 66778715?
The canonical SMILES for CID 66778715 is COc1nc(N)nc2c1ncn2C1O[C@H](COc2ccc3ccccc3c2O/[P+]([O-])=N\[C@@H](C)C(=O)OCc2ccc(F)cc2F)[C@@H](O)[C@@]1(C)O.
What is the InChIKey of CID 66778715?
The InChIKey is FWVCEVVAUBSAQH-RGZWNUNZSA-N. The full InChI is InChI=1S/C32H31F2N6O9P/c1-16(29(42)47-13-18-8-10-19(33)12-21(18)34)39-50(44)49-25-20-7-5-4-6-17(20)9-11-22(25)46-14-23-26(41)32(2,43)30(48-23)40-15-36-24-27(40)37-31(35)38-28(24)45-3/h4-12,15-16,23,26,30,41,43H,13-14H2,1-3H3,(H2,35,37,38)/t16-,23+,26+,30?,32+/m0/s1.
What are the key properties of CID 66778715?
CID 66778715 has a molecular weight of 712.60 g/mol, XLogP of 3.30, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 66778715 is sourced from PubChem (CID 66778715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).