CID 90149796

C29H32IN6O9P — CID 90149796

IUPAC—
SMILESCOc1nc(N)nc2c1nc(I)n2[C@@H]1O[C@H](COc2ccc3ccccc3c2O/[P+]([O-])=N\[C@@H](C)C(=O)OC2CCC2)[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C29H32IN6O9P/c1-14(25(38)43-16-8-6-9-16)35-46(40)45-21-17-10-5-4-7-15(17)11-12-18(21)42-13-19-22(37)29(2,39)26(44-19)36-23-20(32-27(36)30)24(41-3)34-28(31)33-23/h4-5,7,10-12,14,16,19,22,26,37,39H,6,8-9,13H2,1-3H3,(H2,31,33,34)/t14-,19+,22+,26+,29+/m0/s1
InChIKeyFWHZPSNZBXOMHB-QUEGZXHWSA-N
MW766.49 g/mol
LogP2.98
Rot. Bonds10

About CID 90149796

CID 90149796 (PubChem CID 90149796) has the molecular formula C29H32IN6O9P and a molecular weight of 766.49 g/mol.

Molecular Properties

Compound NameCID 90149796
PubChem CID90149796
Molecular FormulaC29H32IN6O9P
Molecular Weight766.49 g/mol
Exact Mass766.10
IUPAC Name—
SMILESCOc1nc(N)nc2c1nc(I)n2[C@@H]1O[C@H](COc2ccc3ccccc3c2O/[P+]([O-])=N\[C@@H](C)C(=O)OC2CCC2)[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C29H32IN6O9P/c1-14(25(38)43-16-8-6-9-16)35-46(40)45-21-17-10-5-4-7-15(17)11-12-18(21)42-13-19-22(37)29(2,39)26(44-19)36-23-20(32-27(36)30)24(41-3)34-28(31)33-23/h4-5,7,10-12,14,16,19,22,26,37,39H,6,8-9,13H2,1-3H3,(H2,31,33,34)/t14-,19+,22+,26+,29+/m0/s1
InChIKeyFWHZPSNZBXOMHB-QUEGZXHWSA-N
XLogP2.98
TPSA208.72 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.49
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

CID 66778253
CID 66778253
CID 90149996
CID 90149996
CID 90149962
CID 90149962
[2-[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]naphthalen-1-yl]oxy-oxido-[(1S)-2-oxo-1-phenyl-2-propoxyethyl]iminophosphanium
CID 140641316
CID 66779155
CID 66779155
CID 66778715
CID 66778715
cyclohexyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 90149809
[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
CID 66779465
CID 66779465

Frequently Asked Questions

What is the IUPAC name of CID 90149796?
The IUPAC name of CID 90149796 (CID 90149796) is not available.
What is the SMILES notation for CID 90149796?
The canonical SMILES for CID 90149796 is COc1nc(N)nc2c1nc(I)n2[C@@H]1O[C@H](COc2ccc3ccccc3c2O/[P+]([O-])=N\[C@@H](C)C(=O)OC2CCC2)[C@@H](O)[C@@]1(C)O.
What is the InChIKey of CID 90149796?
The InChIKey is FWHZPSNZBXOMHB-QUEGZXHWSA-N. The full InChI is InChI=1S/C29H32IN6O9P/c1-14(25(38)43-16-8-6-9-16)35-46(40)45-21-17-10-5-4-7-15(17)11-12-18(21)42-13-19-22(37)29(2,39)26(44-19)36-23-20(32-27(36)30)24(41-3)34-28(31)33-23/h4-5,7,10-12,14,16,19,22,26,37,39H,6,8-9,13H2,1-3H3,(H2,31,33,34)/t14-,19+,22+,26+,29+/m0/s1.
What are the key properties of CID 90149796?
CID 90149796 has a molecular weight of 766.49 g/mol, XLogP of 2.98, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90149796 is sourced from PubChem (CID 90149796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).