CID 66779175

C25H27N6O8P — CID 66779175

IUPAC—
SMILESCOc1nc(N)nc2c1ncn2C1O[C@H](COc2ccc3ccccc3c2O/[P+]([O-])=N\C(C)C(=O)O)C[C@@]1(C)O
InChIInChI=1S/C25H27N6O8P/c1-13(22(32)33)30-40(35)39-19-16-7-5-4-6-14(16)8-9-17(19)37-11-15-10-25(2,34)23(38-15)31-12-27-18-20(31)28-24(26)29-21(18)36-3/h4-9,12-13,15,23,34H,10-11H2,1-3H3,(H,32,33)(H2,26,28,29)/t13?,15-,23?,25+/m0/s1
InChIKeyYIKSSDGTXBFDJG-LCPQMHQQSA-N
MW570.50 g/mol
LogP2.40
Rot. Bonds9

About CID 66779175

CID 66779175 (PubChem CID 66779175) has the molecular formula C25H27N6O8P and a molecular weight of 570.50 g/mol.

Molecular Properties

Compound NameCID 66779175
PubChem CID66779175
Molecular FormulaC25H27N6O8P
Molecular Weight570.50 g/mol
Exact Mass570.16
IUPAC Name—
SMILESCOc1nc(N)nc2c1ncn2C1O[C@H](COc2ccc3ccccc3c2O/[P+]([O-])=N\C(C)C(=O)O)C[C@@]1(C)O
InChIInChI=1S/C25H27N6O8P/c1-13(22(32)33)30-40(35)39-19-16-7-5-4-6-14(16)8-9-17(19)37-11-15-10-25(2,34)23(38-15)31-12-27-18-20(31)28-24(26)29-21(18)36-3/h4-9,12-13,15,23,34H,10-11H2,1-3H3,(H,32,33)(H2,26,28,29)/t13?,15-,23?,25+/m0/s1
InChIKeyYIKSSDGTXBFDJG-LCPQMHQQSA-N
XLogP2.40
TPSA199.49 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.50
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

CID 66779155
CID 66779155
[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
CID 66778253
CID 66778253
[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 66778715
CID 66778715
[4-[[(2S)-5-(2-amino-6-methoxypurin-9-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy]naphthalen-1-yl]oxy-oxo-[[(2S)-1-oxo-1-[(1S)-1-phenylethoxy]propan-2-yl]amino]phosphanium
CID 67145782
CID 66779465
CID 66779465
[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 90149996
CID 90149996
CID 90149796
CID 90149796
CID 66740922
CID 66740922

Frequently Asked Questions

What is the IUPAC name of CID 66779175?
The IUPAC name of CID 66779175 (CID 66779175) is not available.
What is the SMILES notation for CID 66779175?
The canonical SMILES for CID 66779175 is COc1nc(N)nc2c1ncn2C1O[C@H](COc2ccc3ccccc3c2O/[P+]([O-])=N\C(C)C(=O)O)C[C@@]1(C)O.
What is the InChIKey of CID 66779175?
The InChIKey is YIKSSDGTXBFDJG-LCPQMHQQSA-N. The full InChI is InChI=1S/C25H27N6O8P/c1-13(22(32)33)30-40(35)39-19-16-7-5-4-6-14(16)8-9-17(19)37-11-15-10-25(2,34)23(38-15)31-12-27-18-20(31)28-24(26)29-21(18)36-3/h4-9,12-13,15,23,34H,10-11H2,1-3H3,(H,32,33)(H2,26,28,29)/t13?,15-,23?,25+/m0/s1.
What are the key properties of CID 66779175?
CID 66779175 has a molecular weight of 570.50 g/mol, XLogP of 2.40, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 66779175 is sourced from PubChem (CID 66779175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).