2-[6-(3-methylbut-3-enylamino)purin-9-yl]-5-[[morpholin-4-yl(2,2,2-tribromoethoxy)phosphoryl]oxymethyl]oxolane-3,4-diol

C21H30Br3N6O7P — CID 164685152

IUPAC2-[6-(3-methylbut-3-enylamino)purin-9-yl]-5-[[morpholin-4-yl(2,2,2-tribromoethoxy)phosphoryl]oxymethyl]oxolane-3,4-diol
SMILESC=C(C)CCNc1ncnc2c1ncn2C1OC(COP(=O)(OCC(Br)(Br)Br)N2CCOCC2)C(O)C1O
InChIInChI=1S/C21H30Br3N6O7P/c1-13(2)3-4-25-18-15-19(27-11-26-18)30(12-28-15)20-17(32)16(31)14(37-20)9-35-38(33,36-10-21(22,23)24)29-5-7-34-8-6-29/h11-12,14,16-17,20,31-32H,1,3-10H2,2H3,(H,25,26,27)
InChIKeySQPWDLDYAWIRBX-UHFFFAOYSA-N
MW749.19 g/mol
LogP3.14
Rot. Bonds11

About 2-[6-(3-methylbut-3-enylamino)purin-9-yl]-5-[[morpholin-4-yl(2,2,2-tribromoethoxy)phosphoryl]oxymethyl]oxolane-3,4-diol

2-[6-(3-methylbut-3-enylamino)purin-9-yl]-5-[[morpholin-4-yl(2,2,2-tribromoethoxy)phosphoryl]oxymethyl]oxolane-3,4-diol (PubChem CID 164685152) has the molecular formula C21H30Br3N6O7P and a molecular weight of 749.19 g/mol. Its IUPAC name is 2-[6-(3-methylbut-3-enylamino)purin-9-yl]-5-[[morpholin-4-yl(2,2,2-tribromoethoxy)phosphoryl]oxymethyl]oxolane-3,4-diol.

Molecular Properties

Compound Name2-[6-(3-methylbut-3-enylamino)purin-9-yl]-5-[[morpholin-4-yl(2,2,2-tribromoethoxy)phosphoryl]oxymethyl]oxolane-3,4-diol
PubChem CID164685152
Molecular FormulaC21H30Br3N6O7P
Molecular Weight749.19 g/mol
Exact Mass745.95
IUPAC Name2-[6-(3-methylbut-3-enylamino)purin-9-yl]-5-[[morpholin-4-yl(2,2,2-tribromoethoxy)phosphoryl]oxymethyl]oxolane-3,4-diol
SMILESC=C(C)CCNc1ncnc2c1ncn2C1OC(COP(=O)(OCC(Br)(Br)Br)N2CCOCC2)C(O)C1O
InChIInChI=1S/C21H30Br3N6O7P/c1-13(2)3-4-25-18-15-19(27-11-26-18)30(12-28-15)20-17(32)16(31)14(37-20)9-35-38(33,36-10-21(22,23)24)29-5-7-34-8-6-29/h11-12,14,16-17,20,31-32H,1,3-10H2,2H3,(H,25,26,27)
InChIKeySQPWDLDYAWIRBX-UHFFFAOYSA-N
XLogP3.14
TPSA153.32 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.19
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-methylbut-3-enylamino)purin-9-yl]oxolan-2-yl]methyl phosphate
CID 154704572
[(2R,4S,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-methylphosphinic acid
CID 169016791
[(2R,3S,4R,5R)-5-[6-(4-aminobutylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 11258605
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolan-2-yl]methoxy-oxidophosphoryl] phosphate
CID 25202829
[(2R,3S,4R,5R)-5-[6-(6-azidohexylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 171107856
[(2R,3S,4R,5R)-5-[6-(8-acetamidooctylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 90680272
[[(2R,3R,5R)-3,4-dihydroxy-5-[6-[6-(methylamino)hexylamino]purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 154589639
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 23724748
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[[(E)-4-hydroxy-3-methylbut-2-enyl]amino]purin-9-yl]oxolan-2-yl]methyl phosphate
CID 25245853
sodium;[(2R,3S,4R,5R)-5-[6-(6-aminohexylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride
CID 175677371
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-(2-methylprop-2-enylamino)purin-9-yl]oxolane-3,4-diol
CID 46874635
[(2R,3S,4R,5R)-5-[6-[(4-tert-butyl-2,6-dimethylphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 71253881

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-methylbut-3-enylamino)purin-9-yl]-5-[[morpholin-4-yl(2,2,2-tribromoethoxy)phosphoryl]oxymethyl]oxolane-3,4-diol?
The IUPAC name of 2-[6-(3-methylbut-3-enylamino)purin-9-yl]-5-[[morpholin-4-yl(2,2,2-tribromoethoxy)phosphoryl]oxymethyl]oxolane-3,4-diol (CID 164685152) is 2-[6-(3-methylbut-3-enylamino)purin-9-yl]-5-[[morpholin-4-yl(2,2,2-tribromoethoxy)phosphoryl]oxymethyl]oxolane-3,4-diol.
What is the SMILES notation for 2-[6-(3-methylbut-3-enylamino)purin-9-yl]-5-[[morpholin-4-yl(2,2,2-tribromoethoxy)phosphoryl]oxymethyl]oxolane-3,4-diol?
The canonical SMILES for 2-[6-(3-methylbut-3-enylamino)purin-9-yl]-5-[[morpholin-4-yl(2,2,2-tribromoethoxy)phosphoryl]oxymethyl]oxolane-3,4-diol is C=C(C)CCNc1ncnc2c1ncn2C1OC(COP(=O)(OCC(Br)(Br)Br)N2CCOCC2)C(O)C1O.
What is the InChIKey of 2-[6-(3-methylbut-3-enylamino)purin-9-yl]-5-[[morpholin-4-yl(2,2,2-tribromoethoxy)phosphoryl]oxymethyl]oxolane-3,4-diol?
The InChIKey is SQPWDLDYAWIRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30Br3N6O7P/c1-13(2)3-4-25-18-15-19(27-11-26-18)30(12-28-15)20-17(32)16(31)14(37-20)9-35-38(33,36-10-21(22,23)24)29-5-7-34-8-6-29/h11-12,14,16-17,20,31-32H,1,3-10H2,2H3,(H,25,26,27).
What are the key properties of 2-[6-(3-methylbut-3-enylamino)purin-9-yl]-5-[[morpholin-4-yl(2,2,2-tribromoethoxy)phosphoryl]oxymethyl]oxolane-3,4-diol?
2-[6-(3-methylbut-3-enylamino)purin-9-yl]-5-[[morpholin-4-yl(2,2,2-tribromoethoxy)phosphoryl]oxymethyl]oxolane-3,4-diol has a molecular weight of 749.19 g/mol, XLogP of 3.14, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-methylbut-3-enylamino)purin-9-yl]-5-[[morpholin-4-yl(2,2,2-tribromoethoxy)phosphoryl]oxymethyl]oxolane-3,4-diol is sourced from PubChem (CID 164685152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).