[dibromo-[[[5-[6-(diethylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphonic acid

C15H24Br2N5O10P3 — CID 88958813

IUPAC[dibromo-[[[5-[6-(diethylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphonic acid
SMILESCCN(CC)c1ncnc2c1ncn2C1CCC(COP(=O)(O)OP(=O)(O)C(Br)(Br)P(=O)(O)O)O1
InChIInChI=1S/C15H24Br2N5O10P3/c1-3-21(4-2)13-12-14(19-8-18-13)22(9-20-12)11-6-5-10(31-11)7-30-35(28,29)32-34(26,27)15(16,17)33(23,24)25/h8-11H,3-7H2,1-2H3,(H,26,27)(H,28,29)(H2,23,24,25)
InChIKeyGOZIDUCVJNEHGF-UHFFFAOYSA-N
MW687.11 g/mol
LogP3.25
Rot. Bonds11

About [dibromo-[[[5-[6-(diethylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphonic acid

[dibromo-[[[5-[6-(diethylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphonic acid (PubChem CID 88958813) has the molecular formula C15H24Br2N5O10P3 and a molecular weight of 687.11 g/mol. Its IUPAC name is [dibromo-[[[5-[6-(diethylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphonic acid.

Molecular Properties

Compound Name[dibromo-[[[5-[6-(diethylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphonic acid
PubChem CID88958813
Molecular FormulaC15H24Br2N5O10P3
Molecular Weight687.11 g/mol
Exact Mass684.91
IUPAC Name[dibromo-[[[5-[6-(diethylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphonic acid
SMILESCCN(CC)c1ncnc2c1ncn2C1CCC(COP(=O)(O)OP(=O)(O)C(Br)(Br)P(=O)(O)O)O1
InChIInChI=1S/C15H24Br2N5O10P3/c1-3-21(4-2)13-12-14(19-8-18-13)22(9-20-12)11-6-5-10(31-11)7-30-35(28,29)32-34(26,27)15(16,17)33(23,24)25/h8-11H,3-7H2,1-2H3,(H,26,27)(H,28,29)(H2,23,24,25)
InChIKeyGOZIDUCVJNEHGF-UHFFFAOYSA-N
XLogP3.25
TPSA206.66 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.11
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[dibromo-[[[(2S,3R,4S,5S)-5-[6-(diethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphonic acid
CID 169433729
[5-[6-(diethylamino)purin-9-yl]oxolan-2-yl]methanol
CID 71339758
CID 131872177
CID 131872177
sodium [[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46176227
[(2S,5R)-5-[6-(2-methoxyethyl)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 155703606
sodium [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] phosphate
CID 23689368
[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate;butane;ethane;pentan-2-ol
CID 145362148
[(2S,5R)-5-[6-(4-aminobutylamino)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 101140941
trisodium;[dibromo-[[[(2R,3S,4R,5R)-5-[6-(diethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]methyl]-hydroxyphosphinate;methane
CID 172873850
[[(2S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136722914
sodium [[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 135445714
[(2S,5R)-5-[6-(dibenzoylamino)purin-9-yl]oxolan-2-yl]methyl benzoate
CID 71130637

Frequently Asked Questions

What is the IUPAC name of [dibromo-[[[5-[6-(diethylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphonic acid?
The IUPAC name of [dibromo-[[[5-[6-(diethylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphonic acid (CID 88958813) is [dibromo-[[[5-[6-(diethylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphonic acid.
What is the SMILES notation for [dibromo-[[[5-[6-(diethylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphonic acid?
The canonical SMILES for [dibromo-[[[5-[6-(diethylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphonic acid is CCN(CC)c1ncnc2c1ncn2C1CCC(COP(=O)(O)OP(=O)(O)C(Br)(Br)P(=O)(O)O)O1.
What is the InChIKey of [dibromo-[[[5-[6-(diethylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphonic acid?
The InChIKey is GOZIDUCVJNEHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24Br2N5O10P3/c1-3-21(4-2)13-12-14(19-8-18-13)22(9-20-12)11-6-5-10(31-11)7-30-35(28,29)32-34(26,27)15(16,17)33(23,24)25/h8-11H,3-7H2,1-2H3,(H,26,27)(H,28,29)(H2,23,24,25).
What are the key properties of [dibromo-[[[5-[6-(diethylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphonic acid?
[dibromo-[[[5-[6-(diethylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphonic acid has a molecular weight of 687.11 g/mol, XLogP of 3.25, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [dibromo-[[[5-[6-(diethylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphonic acid is sourced from PubChem (CID 88958813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).