CID 56946088

C56H108BN13O15P3 — CID 56946088

IUPAC—
SMILESCCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O.[B]
InChIInChI=1S/C20H27N10O15P3.3C12H27N.B/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(42-19)1-40-46(35)44-48(38,39)45-47(36,37)41-2-8-12(32)14(34)20(43-8)30-6-28-10-16(22)24-4-26-18(10)30;3*1-4-7-10-13(11-8-5-2)12-9-6-3;/h3-8,11-14,19-20,31-35H,1-2H2,(H,36,37)(H,38,39)(H2,21,23,25)(H2,22,24,26);3*4-12H2,1-3H3;/t7-,8-,11-,12-,13-,14-,19-,20-,46-;;;;/m1..../s1
InChIKeyZPOMBVWUHSPKNU-PWIOXIELSA-N
MW1307.29 g/mol
LogP8.24
Rot. Bonds39

About CID 56946088

CID 56946088 (PubChem CID 56946088) has the molecular formula C56H108BN13O15P3 and a molecular weight of 1307.29 g/mol.

Molecular Properties

Compound NameCID 56946088
PubChem CID56946088
Molecular FormulaC56H108BN13O15P3
Molecular Weight1307.29 g/mol
Exact Mass1306.74
IUPAC Name—
SMILESCCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O.[B]
InChIInChI=1S/C20H27N10O15P3.3C12H27N.B/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(42-19)1-40-46(35)44-48(38,39)45-47(36,37)41-2-8-12(32)14(34)20(43-8)30-6-28-10-16(22)24-4-26-18(10)30;3*1-4-7-10-13(11-8-5-2)12-9-6-3;/h3-8,11-14,19-20,31-35H,1-2H2,(H,36,37)(H,38,39)(H2,21,23,25)(H2,22,24,26);3*4-12H2,1-3H3;/t7-,8-,11-,12-,13-,14-,19-,20-,46-;;;;/m1..../s1
InChIKeyZPOMBVWUHSPKNU-PWIOXIELSA-N
XLogP8.24
TPSA380.09 Ų
H-Bond Donors9
H-Bond Acceptors26
Rotatable Bonds39
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001307.29
LogP ≤ 58.24
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1026

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,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphanyl] [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 56946089
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(pentoxy)phosphoryl] hydrogen phosphate
CID 71507522
CID 172640163
CID 172640163
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl hydrogen phosphate;bis(N,N-diethylethanamine)
CID 56590779
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 169494010
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 16760274
[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 174305706
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate
CID 121487859
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydroxyphosphinothioyl hydrogen phosphate
CID 122551605
[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl propyl hydrogen phosphate
CID 3323164
ATP (magnesium)
CID 171714189
CID 11593413
CID 11593413

Frequently Asked Questions

What is the IUPAC name of CID 56946088?
The IUPAC name of CID 56946088 (CID 56946088) is not available.
What is the SMILES notation for CID 56946088?
The canonical SMILES for CID 56946088 is CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O.[B].
What is the InChIKey of CID 56946088?
The InChIKey is ZPOMBVWUHSPKNU-PWIOXIELSA-N. The full InChI is InChI=1S/C20H27N10O15P3.3C12H27N.B/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(42-19)1-40-46(35)44-48(38,39)45-47(36,37)41-2-8-12(32)14(34)20(43-8)30-6-28-10-16(22)24-4-26-18(10)30;3*1-4-7-10-13(11-8-5-2)12-9-6-3;/h3-8,11-14,19-20,31-35H,1-2H2,(H,36,37)(H,38,39)(H2,21,23,25)(H2,22,24,26);3*4-12H2,1-3H3;/t7-,8-,11-,12-,13-,14-,19-,20-,46-;;;;/m1..../s1.
What are the key properties of CID 56946088?
CID 56946088 has a molecular weight of 1307.29 g/mol, XLogP of 8.24, 39 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for CID 56946088 is sourced from PubChem (CID 56946088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).