CID 50915195

C22H32BN10O17P5 — CID 50915195

IUPAC—
SMILES[B]P(=O)(OP(=O)(O)CP(=O)(O)OC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)C[C@H]1O)OP(=O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1O
InChIInChI=1S/C22H32BN10O17P5/c23-55(44,49-53(40,41)9-51(36,37)45-3-13-11(34)1-15(47-13)32-7-30-17-19(24)26-5-28-21(17)32)50-54(42,43)10-52(38,39)46-4-14-12(35)2-16(48-14)33-8-31-18-20(25)27-6-29-22(18)33/h5-8,11-16,34-35H,1-4,9-10H2,(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H2,24,26,28)(H2,25,27,29)/t11-,12+,13+,14-,15+,16-,55?
InChIKeyIQYFXHBXILYDNN-PMDYCUPCSA-N
MW874.23 g/mol
LogP0.13
Rot. Bonds16

About CID 50915195

CID 50915195 (PubChem CID 50915195) has the molecular formula C22H32BN10O17P5 and a molecular weight of 874.23 g/mol.

Molecular Properties

Compound NameCID 50915195
PubChem CID50915195
Molecular FormulaC22H32BN10O17P5
Molecular Weight874.23 g/mol
Exact Mass874.07
IUPAC Name—
SMILES[B]P(=O)(OP(=O)(O)CP(=O)(O)OC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)C[C@H]1O)OP(=O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1O
InChIInChI=1S/C22H32BN10O17P5/c23-55(44,49-53(40,41)9-51(36,37)45-3-13-11(34)1-15(47-13)32-7-30-17-19(24)26-5-28-21(17)32)50-54(42,43)10-52(38,39)46-4-14-12(35)2-16(48-14)33-8-31-18-20(25)27-6-29-22(18)33/h5-8,11-16,34-35H,1-4,9-10H2,(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H2,24,26,28)(H2,25,27,29)/t11-,12+,13+,14-,15+,16-,55?
InChIKeyIQYFXHBXILYDNN-PMDYCUPCSA-N
XLogP0.13
TPSA401.35 Ų
H-Bond Donors8
H-Bond Acceptors23
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500874.23
LogP ≤ 50.13
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

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Related Compounds

[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 57297101
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 12599
2 inverted exclamation marka-Deoxyadenosine-5 inverted exclamation marka-monophosphate Sodium salt
CID 156592426
CID 131880854
CID 131880854
[[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46936612
[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-methylphosphinic acid
CID 88971157
CID 10206456
CID 10206456
[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate
CID 59400491
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate
CID 54550870
[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2S)-2-amino-3-hydroxypropanoate
CID 90228371
[[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
CID 52944171
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 57357944

Frequently Asked Questions

What is the IUPAC name of CID 50915195?
The IUPAC name of CID 50915195 (CID 50915195) is not available.
What is the SMILES notation for CID 50915195?
The canonical SMILES for CID 50915195 is [B]P(=O)(OP(=O)(O)CP(=O)(O)OC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)C[C@H]1O)OP(=O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1O.
What is the InChIKey of CID 50915195?
The InChIKey is IQYFXHBXILYDNN-PMDYCUPCSA-N. The full InChI is InChI=1S/C22H32BN10O17P5/c23-55(44,49-53(40,41)9-51(36,37)45-3-13-11(34)1-15(47-13)32-7-30-17-19(24)26-5-28-21(17)32)50-54(42,43)10-52(38,39)46-4-14-12(35)2-16(48-14)33-8-31-18-20(25)27-6-29-22(18)33/h5-8,11-16,34-35H,1-4,9-10H2,(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H2,24,26,28)(H2,25,27,29)/t11-,12+,13+,14-,15+,16-,55?.
What are the key properties of CID 50915195?
CID 50915195 has a molecular weight of 874.23 g/mol, XLogP of 0.13, 16 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 50915195 is sourced from PubChem (CID 50915195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).