CID 66779155

C31H37N6O8P — CID 66779155

IUPAC—
SMILESCOc1nc(N)nc2c1ncn2C1O[C@H](COc2ccc3ccccc3c2O/[P+]([O-])=N\[C@@H](C)C(=O)OC2CCCCC2)C[C@@]1(C)O
InChIInChI=1S/C31H37N6O8P/c1-18(28(38)43-20-10-5-4-6-11-20)36-46(40)45-25-22-12-8-7-9-19(22)13-14-23(25)42-16-21-15-31(2,39)29(44-21)37-17-33-24-26(37)34-30(32)35-27(24)41-3/h7-9,12-14,17-18,20-21,29,39H,4-6,10-11,15-16H2,1-3H3,(H2,32,34,35)/t18-,21-,29?,31+/m0/s1
InChIKeyXVXHRJBSQVPORV-VNEJRDCRSA-N
MW652.65 g/mol
LogP4.19
Rot. Bonds10

About CID 66779155

CID 66779155 (PubChem CID 66779155) has the molecular formula C31H37N6O8P and a molecular weight of 652.65 g/mol.

Molecular Properties

Compound NameCID 66779155
PubChem CID66779155
Molecular FormulaC31H37N6O8P
Molecular Weight652.65 g/mol
Exact Mass652.24
IUPAC Name—
SMILESCOc1nc(N)nc2c1ncn2C1O[C@H](COc2ccc3ccccc3c2O/[P+]([O-])=N\[C@@H](C)C(=O)OC2CCCCC2)C[C@@]1(C)O
InChIInChI=1S/C31H37N6O8P/c1-18(28(38)43-20-10-5-4-6-11-20)36-46(40)45-25-22-12-8-7-9-19(22)13-14-23(25)42-16-21-15-31(2,39)29(44-21)37-17-33-24-26(37)34-30(32)35-27(24)41-3/h7-9,12-14,17-18,20-21,29,39H,4-6,10-11,15-16H2,1-3H3,(H2,32,34,35)/t18-,21-,29?,31+/m0/s1
InChIKeyXVXHRJBSQVPORV-VNEJRDCRSA-N
XLogP4.19
TPSA188.49 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.65
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

CID 66779175
CID 66779175
CID 66778253
CID 66778253
CID 90149796
CID 90149796
[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 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
[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
2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-methylbutanoate
CID 90693594
CID 66779465
CID 66779465
[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

Frequently Asked Questions

What is the IUPAC name of CID 66779155?
The IUPAC name of CID 66779155 (CID 66779155) is not available.
What is the SMILES notation for CID 66779155?
The canonical SMILES for CID 66779155 is COc1nc(N)nc2c1ncn2C1O[C@H](COc2ccc3ccccc3c2O/[P+]([O-])=N\[C@@H](C)C(=O)OC2CCCCC2)C[C@@]1(C)O.
What is the InChIKey of CID 66779155?
The InChIKey is XVXHRJBSQVPORV-VNEJRDCRSA-N. The full InChI is InChI=1S/C31H37N6O8P/c1-18(28(38)43-20-10-5-4-6-11-20)36-46(40)45-25-22-12-8-7-9-19(22)13-14-23(25)42-16-21-15-31(2,39)29(44-21)37-17-33-24-26(37)34-30(32)35-27(24)41-3/h7-9,12-14,17-18,20-21,29,39H,4-6,10-11,15-16H2,1-3H3,(H2,32,34,35)/t18-,21-,29?,31+/m0/s1.
What are the key properties of CID 66779155?
CID 66779155 has a molecular weight of 652.65 g/mol, XLogP of 4.19, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 66779155 is sourced from PubChem (CID 66779155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).