(3R,4R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-bromo-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolan-3-ol

C15H22BrN4O2P — CID 129128394

IUPAC(3R,4R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-bromo-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolan-3-ol
SMILESC=P(C)(C)CCC1OC(n2cnc3c(N)ccnc32)[C@H](Br)[C@@H]1O
InChIInChI=1S/C15H22BrN4O2P/c1-23(2,3)7-5-10-13(21)11(16)15(22-10)20-8-19-12-9(17)4-6-18-14(12)20/h4,6,8,10-11,13,15,21H,1,5,7H2,2-3H3,(H2,17,18)/t10?,11-,13-,15?/m1/s1
InChIKeyBRBRTELEZMDNKS-GDQVSHSTSA-N
MW401.25 g/mol
LogP2.13
Rot. Bonds4

About (3R,4R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-bromo-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolan-3-ol

(3R,4R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-bromo-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolan-3-ol (PubChem CID 129128394) has the molecular formula C15H22BrN4O2P and a molecular weight of 401.25 g/mol. Its IUPAC name is (3R,4R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-bromo-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolan-3-ol.

Molecular Properties

Compound Name(3R,4R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-bromo-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolan-3-ol
PubChem CID129128394
Molecular FormulaC15H22BrN4O2P
Molecular Weight401.25 g/mol
Exact Mass400.07
IUPAC Name(3R,4R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-bromo-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolan-3-ol
SMILESC=P(C)(C)CCC1OC(n2cnc3c(N)ccnc32)[C@H](Br)[C@@H]1O
InChIInChI=1S/C15H22BrN4O2P/c1-23(2,3)7-5-10-13(21)11(16)15(22-10)20-8-19-12-9(17)4-6-18-14(12)20/h4,6,8,10-11,13,15,21H,1,5,7H2,2-3H3,(H2,17,18)/t10?,11-,13-,15?/m1/s1
InChIKeyBRBRTELEZMDNKS-GDQVSHSTSA-N
XLogP2.13
TPSA86.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.25
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-fluorooxolan-3-ol
CID 129128392
(2R,3R,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-bromo-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolan-3-ol;(2R,3R,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-chloro-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolan-3-ol;(2R,3R,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-fluorooxolan-3-ol;(2R,3R,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-iodooxolan-3-ol;(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-methyloxolan-3-ol
CID 159203379
(2R,3S,5S)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol
CID 90321702
(2R,3R,4S)-2-(7-amino-2-butylsulfanylimidazo[4,5-b]pyridin-3-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol
CID 90276001
2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-(2-methylpropylsulfanylmethyl)oxolane-3,4-diol
CID 13384766
9-[(3R,4R,5R)-3-bromo-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one;bis(9-[(3R,4R,5R)-3-chloro-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one);9-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methyloxolan-2-yl]-2-methyl-1H-purin-6-one
CID 161169943
2-amino-9-[(2R,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3-fluoro-4-hydroxyoxolan-2-yl]-1H-purin-6-one
CID 136643135
(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-bromo-2-(hydroxymethyl)oxolan-3-ol
CID 14805334
(2R,5R)-5-(6-aminopurin-9-yl)-4-bromo-2-(hydroxymethyl)oxolan-3-ol
CID 57111415
(3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-bromo-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolan-3-ol
CID 90275968
(2R,3R,4R)-5-(6-amino-2-ethylpurin-9-yl)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-methoxyoxolan-3-ol
CID 159260197
[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid
CID 58159419

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-bromo-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolan-3-ol?
The IUPAC name of (3R,4R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-bromo-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolan-3-ol (CID 129128394) is (3R,4R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-bromo-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolan-3-ol.
What is the SMILES notation for (3R,4R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-bromo-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolan-3-ol?
The canonical SMILES for (3R,4R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-bromo-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolan-3-ol is C=P(C)(C)CCC1OC(n2cnc3c(N)ccnc32)[C@H](Br)[C@@H]1O.
What is the InChIKey of (3R,4R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-bromo-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolan-3-ol?
The InChIKey is BRBRTELEZMDNKS-GDQVSHSTSA-N. The full InChI is InChI=1S/C15H22BrN4O2P/c1-23(2,3)7-5-10-13(21)11(16)15(22-10)20-8-19-12-9(17)4-6-18-14(12)20/h4,6,8,10-11,13,15,21H,1,5,7H2,2-3H3,(H2,17,18)/t10?,11-,13-,15?/m1/s1.
What are the key properties of (3R,4R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-bromo-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolan-3-ol?
(3R,4R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-bromo-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolan-3-ol has a molecular weight of 401.25 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-bromo-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolan-3-ol is sourced from PubChem (CID 129128394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).