CID 174140959

C27H45B2N4O16P4+ — CID 174140959

IUPAC—
SMILES[B]C1OC(COP(=C)(O)OC2C(COP(=O)(O)CP(=O)(O)OP(=O)(O)OCC3OC([n+]4cn(C)c5cncnc54)C(C)C3C)OC([B])C2C)C(O)C1C
InChIInChI=1S/C27H44B2N4O16P4/c1-14-15(2)27(33-12-32(5)18-7-30-11-31-26(18)33)47-19(14)8-44-53(40,41)49-52(38,39)13-51(36,37)43-10-21-23(17(4)25(29)46-21)48-50(6,35)42-9-20-22(34)16(3)24(28)45-20/h7,11-12,14-17,19-25,27,34H,6,8-10,13H2,1-5H3,(H3-,35,36,37,38,39,40,41)/p+1
InChIKeyBHCLFSJLHDWZOZ-UHFFFAOYSA-O
MW827.19 g/mol
LogP0.91
Rot. Bonds16

About CID 174140959

CID 174140959 (PubChem CID 174140959) has the molecular formula C27H45B2N4O16P4+ and a molecular weight of 827.19 g/mol.

Molecular Properties

Compound NameCID 174140959
PubChem CID174140959
Molecular FormulaC27H45B2N4O16P4+
Molecular Weight827.19 g/mol
Exact Mass827.20
IUPAC Name—
SMILES[B]C1OC(COP(=C)(O)OC2C(COP(=O)(O)CP(=O)(O)OP(=O)(O)OCC3OC([n+]4cn(C)c5cncnc54)C(C)C3C)OC([B])C2C)C(O)C1C
InChIInChI=1S/C27H44B2N4O16P4/c1-14-15(2)27(33-12-32(5)18-7-30-11-31-26(18)33)47-19(14)8-44-53(40,41)49-52(38,39)13-51(36,37)43-10-21-23(17(4)25(29)46-21)48-50(6,35)42-9-20-22(34)16(3)24(28)45-20/h7,11-12,14-17,19-25,27,34H,6,8-10,13H2,1-5H3,(H3-,35,36,37,38,39,40,41)/p+1
InChIKeyBHCLFSJLHDWZOZ-UHFFFAOYSA-O
XLogP0.91
TPSA260.79 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.19
LogP ≤ 50.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

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'}

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Related Compounds

1-[4-hydroxy-2-(7-methylpurin-9-ium-9-yl)-5-(propan-2-yloxymethyl)oxolan-3-yl]ethanone
CID 170292079
[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[3,4-dihydroxy-5-(7-methylpurin-9-ium-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 174140925
4-(hydroxymethyl)-5-[(2-methylpropan-2-yl)oxymethyl]-2-(7-methylpurin-9-ium-9-yl)oxolan-3-ol
CID 169300087
2-amino-9-[(2R,3R,4S,5R)-5-[[[[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-7-methylpurin-9-ium-6-olate
CID 137133321
2-amino-9-[(2R,3R,4S,5R)-5-[[[[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-7-methylpurin-9-ium-6-olate;tris(N,N-diethylethanamine)
CID 135857446
CID 159251594
CID 159251594
CID 136505360
CID 136505360
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy-(phosphonoamino)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-7-methylpurin-9-ium-6-olate
CID 122185825
[[(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)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid
CID 172878659
sodium [[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid
CID 175918762
[[(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

Frequently Asked Questions

What is the IUPAC name of CID 174140959?
The IUPAC name of CID 174140959 (CID 174140959) is not available.
What is the SMILES notation for CID 174140959?
The canonical SMILES for CID 174140959 is [B]C1OC(COP(=C)(O)OC2C(COP(=O)(O)CP(=O)(O)OP(=O)(O)OCC3OC([n+]4cn(C)c5cncnc54)C(C)C3C)OC([B])C2C)C(O)C1C.
What is the InChIKey of CID 174140959?
The InChIKey is BHCLFSJLHDWZOZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H44B2N4O16P4/c1-14-15(2)27(33-12-32(5)18-7-30-11-31-26(18)33)47-19(14)8-44-53(40,41)49-52(38,39)13-51(36,37)43-10-21-23(17(4)25(29)46-21)48-50(6,35)42-9-20-22(34)16(3)24(28)45-20/h7,11-12,14-17,19-25,27,34H,6,8-10,13H2,1-5H3,(H3-,35,36,37,38,39,40,41)/p+1.
What are the key properties of CID 174140959?
CID 174140959 has a molecular weight of 827.19 g/mol, XLogP of 0.91, 16 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174140959 is sourced from PubChem (CID 174140959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).