[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [6-(cyclooctylamino)hexoxy-hydroxyphosphoryl] hydrogen phosphate

C24H43N6O13P3 — CID 154966653

IUPAC[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [6-(cyclooctylamino)hexoxy-hydroxyphosphoryl] hydrogen phosphate
SMILESNc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)OCCCCCCNC2CCCCCCC2)C(O)C1O
InChIInChI=1S/C24H43N6O13P3/c25-22-19-23(28-15-27-22)30(16-29-19)24-21(32)20(31)18(41-24)14-40-45(35,36)43-46(37,38)42-44(33,34)39-13-9-5-4-8-12-26-17-10-6-2-1-3-7-11-17/h15-18,20-21,24,26,31-32H,1-14H2,(H,33,34)(H,35,36)(H,37,38)(H2,25,27,28)
InChIKeyPSZCMJFUGGHPMT-UHFFFAOYSA-N
MW716.56 g/mol
LogP2.66
Rot. Bonds17

About [[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [6-(cyclooctylamino)hexoxy-hydroxyphosphoryl] hydrogen phosphate

[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [6-(cyclooctylamino)hexoxy-hydroxyphosphoryl] hydrogen phosphate (PubChem CID 154966653) has the molecular formula C24H43N6O13P3 and a molecular weight of 716.56 g/mol. Its IUPAC name is [[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [6-(cyclooctylamino)hexoxy-hydroxyphosphoryl] hydrogen phosphate.

Molecular Properties

Compound Name[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [6-(cyclooctylamino)hexoxy-hydroxyphosphoryl] hydrogen phosphate
PubChem CID154966653
Molecular FormulaC24H43N6O13P3
Molecular Weight716.56 g/mol
Exact Mass716.21
IUPAC Name[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [6-(cyclooctylamino)hexoxy-hydroxyphosphoryl] hydrogen phosphate
SMILESNc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)OCCCCCCNC2CCCCCCC2)C(O)C1O
InChIInChI=1S/C24H43N6O13P3/c25-22-19-23(28-15-27-22)30(16-29-19)24-21(32)20(31)18(41-24)14-40-45(35,36)43-46(37,38)42-44(33,34)39-13-9-5-4-8-12-26-17-10-6-2-1-3-7-11-17/h15-18,20-21,24,26,31-32H,1-14H2,(H,33,34)(H,35,36)(H,37,38)(H2,25,27,28)
InChIKeyPSZCMJFUGGHPMT-UHFFFAOYSA-N
XLogP2.66
TPSA280.16 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500716.56
LogP ≤ 52.66
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [6-(cyclooctylamino)hexoxy-hydroxyphosphoryl] hydrogen phosphate 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

CID 172640163
CID 172640163
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(pentoxy)phosphoryl] hydrogen phosphate
CID 71507522
[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecyl hydrogen phosphate
CID 15586486
[[(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,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,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,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hydrogen phosphate;azane
CID 71681298
[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[6-(methylamino)hexoxy]phosphoryl] hydrogen phosphate
CID 154589591
ATP (magnesium)
CID 171714189
CID 11593413
CID 11593413
[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3R,4S)-3,4,5-trihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 89379870

Frequently Asked Questions

What is the IUPAC name of [[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [6-(cyclooctylamino)hexoxy-hydroxyphosphoryl] hydrogen phosphate?
The IUPAC name of [[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [6-(cyclooctylamino)hexoxy-hydroxyphosphoryl] hydrogen phosphate (CID 154966653) is [[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [6-(cyclooctylamino)hexoxy-hydroxyphosphoryl] hydrogen phosphate.
What is the SMILES notation for [[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [6-(cyclooctylamino)hexoxy-hydroxyphosphoryl] hydrogen phosphate?
The canonical SMILES for [[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [6-(cyclooctylamino)hexoxy-hydroxyphosphoryl] hydrogen phosphate is Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)OCCCCCCNC2CCCCCCC2)C(O)C1O.
What is the InChIKey of [[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [6-(cyclooctylamino)hexoxy-hydroxyphosphoryl] hydrogen phosphate?
The InChIKey is PSZCMJFUGGHPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43N6O13P3/c25-22-19-23(28-15-27-22)30(16-29-19)24-21(32)20(31)18(41-24)14-40-45(35,36)43-46(37,38)42-44(33,34)39-13-9-5-4-8-12-26-17-10-6-2-1-3-7-11-17/h15-18,20-21,24,26,31-32H,1-14H2,(H,33,34)(H,35,36)(H,37,38)(H2,25,27,28).
What are the key properties of [[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [6-(cyclooctylamino)hexoxy-hydroxyphosphoryl] hydrogen phosphate?
[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [6-(cyclooctylamino)hexoxy-hydroxyphosphoryl] hydrogen phosphate has a molecular weight of 716.56 g/mol, XLogP of 2.66, 17 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [6-(cyclooctylamino)hexoxy-hydroxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 154966653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).