(6-aminonaphthalen-1-yl) [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate

C20H23N6O13P3 — CID 87347656

IUPAC(6-aminonaphthalen-1-yl) [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
SMILESNc1ccc2c(OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)cccc2c1
InChIInChI=1S/C20H23N6O13P3/c21-11-4-5-12-10(6-11)2-1-3-13(12)37-41(31,32)39-42(33,34)38-40(29,30)35-7-14-16(27)17(28)20(36-14)26-9-25-15-18(22)23-8-24-19(15)26/h1-6,8-9,14,16-17,20,27-28H,7,21H2,(H,29,30)(H,31,32)(H,33,34)(H2,22,23,24)/t14-,16-,17-,20-/m1/s1
InChIKeyIUPWMNUSPZQOJR-WVSUBDOOSA-N
MW648.36 g/mol
LogP1.19
Rot. Bonds10

About (6-aminonaphthalen-1-yl) [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate

(6-aminonaphthalen-1-yl) [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate (PubChem CID 87347656) has the molecular formula C20H23N6O13P3 and a molecular weight of 648.36 g/mol. Its IUPAC name is (6-aminonaphthalen-1-yl) [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate.

Molecular Properties

Compound Name(6-aminonaphthalen-1-yl) [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
PubChem CID87347656
Molecular FormulaC20H23N6O13P3
Molecular Weight648.36 g/mol
Exact Mass648.05
IUPAC Name(6-aminonaphthalen-1-yl) [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
SMILESNc1ccc2c(OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)cccc2c1
InChIInChI=1S/C20H23N6O13P3/c21-11-4-5-12-10(6-11)2-1-3-13(12)37-41(31,32)39-42(33,34)38-40(29,30)35-7-14-16(27)17(28)20(36-14)26-9-25-15-18(22)23-8-24-19(15)26/h1-6,8-9,14,16-17,20,27-28H,7,21H2,(H,29,30)(H,31,32)(H,33,34)(H2,22,23,24)/t14-,16-,17-,20-/m1/s1
InChIKeyIUPWMNUSPZQOJR-WVSUBDOOSA-N
XLogP1.19
TPSA294.15 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500648.36
LogP ≤ 51.19
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (6-aminonaphthalen-1-yl) [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate with MolForge

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Related Compounds

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(4-chloronaphthalen-1-yl)oxy-hydroxyphosphoryl] hydrogen phosphate
CID 87154199
[[(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] [hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate
CID 121487859
CID 172640163
CID 172640163
ATP (magnesium)
CID 171714189
zinc [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 11534300
magnesium;[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;hydride
CID 173096696
ADP monopotassium
CID 86670883
[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[naphthalen-1-yloxy(oxido)phosphoryl]oxy-oxidophosphoryl] phosphate
CID 58989340
CID 11593413
CID 11593413

Frequently Asked Questions

What is the IUPAC name of (6-aminonaphthalen-1-yl) [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate?
The IUPAC name of (6-aminonaphthalen-1-yl) [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate (CID 87347656) is (6-aminonaphthalen-1-yl) [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate.
What is the SMILES notation for (6-aminonaphthalen-1-yl) [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate?
The canonical SMILES for (6-aminonaphthalen-1-yl) [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate is Nc1ccc2c(OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)cccc2c1.
What is the InChIKey of (6-aminonaphthalen-1-yl) [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate?
The InChIKey is IUPWMNUSPZQOJR-WVSUBDOOSA-N. The full InChI is InChI=1S/C20H23N6O13P3/c21-11-4-5-12-10(6-11)2-1-3-13(12)37-41(31,32)39-42(33,34)38-40(29,30)35-7-14-16(27)17(28)20(36-14)26-9-25-15-18(22)23-8-24-19(15)26/h1-6,8-9,14,16-17,20,27-28H,7,21H2,(H,29,30)(H,31,32)(H,33,34)(H2,22,23,24)/t14-,16-,17-,20-/m1/s1.
What are the key properties of (6-aminonaphthalen-1-yl) [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate?
(6-aminonaphthalen-1-yl) [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate has a molecular weight of 648.36 g/mol, XLogP of 1.19, 10 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (6-aminonaphthalen-1-yl) [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 87347656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).