CID 178051988

C17H27IN2O8P- — CID 178051988

IUPAC—
SMILESCCOP(=O)(OCC)[C@@H]1[I-]C[C@H]1C[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(OC)C1O
InChIInChI=1S/C17H27IN2O8P/c1-4-26-29(24,27-5-2)15-10(9-18-15)8-11-13(22)14(25-3)16(28-11)20-7-6-12(21)19-17(20)23/h6-7,10-11,13-16,22H,4-5,8-9H2,1-3H3,(H,19,21,23)/q-1/t10-,11-,13?,14?,15+,16-/m1/s1
InChIKeyKCOAFUGBVAKCMX-VFDCJNKZSA-N
MW545.29 g/mol
LogP-2.49
Rot. Bonds9

About CID 178051988

CID 178051988 (PubChem CID 178051988) has the molecular formula C17H27IN2O8P- and a molecular weight of 545.29 g/mol.

Molecular Properties

Compound NameCID 178051988
PubChem CID178051988
Molecular FormulaC17H27IN2O8P-
Molecular Weight545.29 g/mol
Exact Mass545.06
IUPAC Name—
SMILESCCOP(=O)(OCC)[C@@H]1[I-]C[C@H]1C[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(OC)C1O
InChIInChI=1S/C17H27IN2O8P/c1-4-26-29(24,27-5-2)15-10(9-18-15)8-11-13(22)14(25-3)16(28-11)20-7-6-12(21)19-17(20)23/h6-7,10-11,13-16,22H,4-5,8-9H2,1-3H3,(H,19,21,23)/q-1/t10-,11-,13?,14?,15+,16-/m1/s1
InChIKeyKCOAFUGBVAKCMX-VFDCJNKZSA-N
XLogP-2.49
TPSA129.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.29
LogP ≤ 5-2.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,5R)-5-[(2-diethoxyphosphorylpyrrolidin-1-yl)methyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 177194930
[(2S,3S,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 167713224
[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 3274683
1-[(2R,3R,4R,5R)-5-(1,1-dideuterioethyl)-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 164958906
1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 162263889
[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl phosphate;bis(triethylazanium)
CID 155889294
[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl phosphate;bis(triethylazanium)
CID 154705140
1-[(2S,4R,5R)-5-ethyl-3-hydroxy-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 173465356
1-[(2R,5R)-5-ethyl-3-hydroxy-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 70658640
tetralithium;[[[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 138454064
1-(4-hydroxy-3-methoxy-5-propyloxolan-2-yl)pyrimidine-2,4-dione;propyl hypoiodite
CID 178052003
1-[(2R,4R,5S)-5-ethoxy-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 175618494

Frequently Asked Questions

What is the IUPAC name of CID 178051988?
The IUPAC name of CID 178051988 (CID 178051988) is not available.
What is the SMILES notation for CID 178051988?
The canonical SMILES for CID 178051988 is CCOP(=O)(OCC)[C@@H]1[I-]C[C@H]1C[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(OC)C1O.
What is the InChIKey of CID 178051988?
The InChIKey is KCOAFUGBVAKCMX-VFDCJNKZSA-N. The full InChI is InChI=1S/C17H27IN2O8P/c1-4-26-29(24,27-5-2)15-10(9-18-15)8-11-13(22)14(25-3)16(28-11)20-7-6-12(21)19-17(20)23/h6-7,10-11,13-16,22H,4-5,8-9H2,1-3H3,(H,19,21,23)/q-1/t10-,11-,13?,14?,15+,16-/m1/s1.
What are the key properties of CID 178051988?
CID 178051988 has a molecular weight of 545.29 g/mol, XLogP of -2.49, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178051988 is sourced from PubChem (CID 178051988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).