CID 90149962

C21H24IN6O9P — CID 90149962

IUPAC—
SMILESCOc1nc(N)nc2c1nc(I)n2[C@@H]1O[C@H](COc2ccccc2O/[P+]([O-])=N/C(C)C(=O)O)[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C21H24IN6O9P/c1-9(17(30)31)27-38(33)37-11-7-5-4-6-10(11)35-8-12-14(29)21(2,32)18(36-12)28-15-13(24-19(28)22)16(34-3)26-20(23)25-15/h4-7,9,12,14,18,29,32H,8H2,1-3H3,(H,30,31)(H2,23,25,26)/t9?,12-,14-,18-,21-/m1/s1
InChIKeyFAFCYWWUPNHQKS-UEFQYHNWSA-N
MW662.33 g/mol
LogP0.82
Rot. Bonds9

About CID 90149962

CID 90149962 (PubChem CID 90149962) has the molecular formula C21H24IN6O9P and a molecular weight of 662.33 g/mol.

Molecular Properties

Compound NameCID 90149962
PubChem CID90149962
Molecular FormulaC21H24IN6O9P
Molecular Weight662.33 g/mol
Exact Mass662.04
IUPAC Name—
SMILESCOc1nc(N)nc2c1nc(I)n2[C@@H]1O[C@H](COc2ccccc2O/[P+]([O-])=N/C(C)C(=O)O)[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C21H24IN6O9P/c1-9(17(30)31)27-38(33)37-11-7-5-4-6-10(11)35-8-12-14(29)21(2,32)18(36-12)28-15-13(24-19(28)22)16(34-3)26-20(23)25-15/h4-7,9,12,14,18,29,32H,8H2,1-3H3,(H,30,31)(H2,23,25,26)/t9?,12-,14-,18-,21-/m1/s1
InChIKeyFAFCYWWUPNHQKS-UEFQYHNWSA-N
XLogP0.82
TPSA219.72 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.33
LogP ≤ 50.82
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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Related Compounds

CID 90149996
CID 90149996
CID 66740922
CID 66740922
CID 90149796
CID 90149796
[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 87223111
CID 87223111
CID 66778253
CID 66778253
CID 118672221
CID 118672221
CID 66778715
CID 66778715
benzyl (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 90163715
CID 66779465
CID 66779465
propan-2-yl (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 90163734
2-methylpropyl (2S)-2-[[[(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 90149953

Frequently Asked Questions

What is the IUPAC name of CID 90149962?
The IUPAC name of CID 90149962 (CID 90149962) is not available.
What is the SMILES notation for CID 90149962?
The canonical SMILES for CID 90149962 is COc1nc(N)nc2c1nc(I)n2[C@@H]1O[C@H](COc2ccccc2O/[P+]([O-])=N/C(C)C(=O)O)[C@@H](O)[C@@]1(C)O.
What is the InChIKey of CID 90149962?
The InChIKey is FAFCYWWUPNHQKS-UEFQYHNWSA-N. The full InChI is InChI=1S/C21H24IN6O9P/c1-9(17(30)31)27-38(33)37-11-7-5-4-6-10(11)35-8-12-14(29)21(2,32)18(36-12)28-15-13(24-19(28)22)16(34-3)26-20(23)25-15/h4-7,9,12,14,18,29,32H,8H2,1-3H3,(H,30,31)(H2,23,25,26)/t9?,12-,14-,18-,21-/m1/s1.
What are the key properties of CID 90149962?
CID 90149962 has a molecular weight of 662.33 g/mol, XLogP of 0.82, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90149962 is sourced from PubChem (CID 90149962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).