CID 136505360

C12H19BN5O10P2+ — CID 136505360

IUPAC—
SMILES[B]P(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H]([n+]2cn(C)c3c(=O)[nH]c(N)nc32)[C@@H](OC)C1O
InChIInChI=1S/C12H18BN5O10P2/c1-17-4-18(9-6(17)10(20)16-12(14)15-9)11-8(25-2)7(19)5(27-11)3-26-30(23,24)28-29(13,21)22/h4-5,7-8,11,19H,3H2,1-2H3,(H4-,14,15,16,20,21,22,23,24)/p+1/t5-,7?,8+,11-/m1/s1
InChIKeyUPHUUCQLVWPLRC-DWVWSIQXSA-O
MW466.07 g/mol
LogP-2.19
Rot. Bonds7

About CID 136505360

CID 136505360 (PubChem CID 136505360) has the molecular formula C12H19BN5O10P2+ and a molecular weight of 466.07 g/mol.

Molecular Properties

Compound NameCID 136505360
PubChem CID136505360
Molecular FormulaC12H19BN5O10P2+
Molecular Weight466.07 g/mol
Exact Mass466.07
IUPAC Name—
SMILES[B]P(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H]([n+]2cn(C)c3c(=O)[nH]c(N)nc32)[C@@H](OC)C1O
InChIInChI=1S/C12H18BN5O10P2/c1-17-4-18(9-6(17)10(20)16-12(14)15-9)11-8(25-2)7(19)5(27-11)3-26-30(23,24)28-29(13,21)22/h4-5,7-8,11,19H,3H2,1-2H3,(H4-,14,15,16,20,21,22,23,24)/p+1/t5-,7?,8+,11-/m1/s1
InChIKeyUPHUUCQLVWPLRC-DWVWSIQXSA-O
XLogP-2.19
TPSA212.33 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.07
LogP ≤ 5-2.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze CID 136505360 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[[(2R,3R,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 135849825
[[(2R,3R,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 135849827
[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphanyl hydrogen phosphate
CID 135566448
[[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(2-methoxyethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid
CID 170296410
[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphinothioyl] hydrogen phosphate
CID 138403146
[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid
CID 172878659
[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2-[[[[[(2R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] propan-2-yl hydrogen phosphate
CID 140917500
[(2R,3R,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl [[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] phosphate
CID 137169083
[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonamidic acid
CID 164575475
bis([(2R,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate);bis(yttrium)
CID 140926149
2-[2-[[(2S,5S)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethoxy]ethyl [(2R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 148734821
[(2R,3R,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-[[[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphinate
CID 137169104

Frequently Asked Questions

What is the IUPAC name of CID 136505360?
The IUPAC name of CID 136505360 (CID 136505360) is not available.
What is the SMILES notation for CID 136505360?
The canonical SMILES for CID 136505360 is [B]P(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H]([n+]2cn(C)c3c(=O)[nH]c(N)nc32)[C@@H](OC)C1O.
What is the InChIKey of CID 136505360?
The InChIKey is UPHUUCQLVWPLRC-DWVWSIQXSA-O. The full InChI is InChI=1S/C12H18BN5O10P2/c1-17-4-18(9-6(17)10(20)16-12(14)15-9)11-8(25-2)7(19)5(27-11)3-26-30(23,24)28-29(13,21)22/h4-5,7-8,11,19H,3H2,1-2H3,(H4-,14,15,16,20,21,22,23,24)/p+1/t5-,7?,8+,11-/m1/s1.
What are the key properties of CID 136505360?
CID 136505360 has a molecular weight of 466.07 g/mol, XLogP of -2.19, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 136505360 is sourced from PubChem (CID 136505360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).