CID 90149996

C26H28IN6O9P — CID 90149996

IUPAC—
SMILESCCOc1nc(N)nc2c1nc(I)n2C1O[C@H](COc2ccc3ccccc3c2O/[P+]([O-])=N\C(C)C(=O)O)[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C26H28IN6O9P/c1-4-39-21-17-20(30-25(28)31-21)33(24(27)29-17)23-26(3,37)19(34)16(41-23)11-40-15-10-9-13-7-5-6-8-14(13)18(15)42-43(38)32-12(2)22(35)36/h5-10,12,16,19,23,34,37H,4,11H2,1-3H3,(H,35,36)(H2,28,30,31)/t12?,16-,19-,23?,26-/m1/s1
InChIKeyFIJJRZJYVJIWQP-GQYKHNJESA-N
MW726.42 g/mol
LogP2.36
Rot. Bonds10

About CID 90149996

CID 90149996 (PubChem CID 90149996) has the molecular formula C26H28IN6O9P and a molecular weight of 726.42 g/mol.

Molecular Properties

Compound NameCID 90149996
PubChem CID90149996
Molecular FormulaC26H28IN6O9P
Molecular Weight726.42 g/mol
Exact Mass726.07
IUPAC Name—
SMILESCCOc1nc(N)nc2c1nc(I)n2C1O[C@H](COc2ccc3ccccc3c2O/[P+]([O-])=N\C(C)C(=O)O)[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C26H28IN6O9P/c1-4-39-21-17-20(30-25(28)31-21)33(24(27)29-17)23-26(3,37)19(34)16(41-23)11-40-15-10-9-13-7-5-6-8-14(13)18(15)42-43(38)32-12(2)22(35)36/h5-10,12,16,19,23,34,37H,4,11H2,1-3H3,(H,35,36)(H2,28,30,31)/t12?,16-,19-,23?,26-/m1/s1
InChIKeyFIJJRZJYVJIWQP-GQYKHNJESA-N
XLogP2.36
TPSA219.72 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.42
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 90149996?
The IUPAC name of CID 90149996 (CID 90149996) is not available.
What is the SMILES notation for CID 90149996?
The canonical SMILES for CID 90149996 is CCOc1nc(N)nc2c1nc(I)n2C1O[C@H](COc2ccc3ccccc3c2O/[P+]([O-])=N\C(C)C(=O)O)[C@@H](O)[C@@]1(C)O.
What is the InChIKey of CID 90149996?
The InChIKey is FIJJRZJYVJIWQP-GQYKHNJESA-N. The full InChI is InChI=1S/C26H28IN6O9P/c1-4-39-21-17-20(30-25(28)31-21)33(24(27)29-17)23-26(3,37)19(34)16(41-23)11-40-15-10-9-13-7-5-6-8-14(13)18(15)42-43(38)32-12(2)22(35)36/h5-10,12,16,19,23,34,37H,4,11H2,1-3H3,(H,35,36)(H2,28,30,31)/t12?,16-,19-,23?,26-/m1/s1.
What are the key properties of CID 90149996?
CID 90149996 has a molecular weight of 726.42 g/mol, XLogP of 2.36, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90149996 is sourced from PubChem (CID 90149996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).