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

C20H21ClN5O13P3 — CID 87154199

IUPAC[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(4-chloronaphthalen-1-yl)oxy-hydroxyphosphoryl] hydrogen phosphate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)Oc2ccc(Cl)c3ccccc23)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H21ClN5O13P3/c21-12-5-6-13(11-4-2-1-3-10(11)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,7H2,(H,29,30)(H,31,32)(H,33,34)(H2,22,23,24)/t14-,16-,17-,20-/m1/s1
InChIKeyDUNPDAVFCDWJIC-WVSUBDOOSA-N
MW667.79 g/mol
LogP2.26
Rot. Bonds10

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

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(4-chloronaphthalen-1-yl)oxy-hydroxyphosphoryl] hydrogen phosphate (PubChem CID 87154199) has the molecular formula C20H21ClN5O13P3 and a molecular weight of 667.79 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(4-chloronaphthalen-1-yl)oxy-hydroxyphosphoryl] hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(4-chloronaphthalen-1-yl)oxy-hydroxyphosphoryl] hydrogen phosphate
PubChem CID87154199
Molecular FormulaC20H21ClN5O13P3
Molecular Weight667.79 g/mol
Exact Mass667.00
IUPAC Name[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(4-chloronaphthalen-1-yl)oxy-hydroxyphosphoryl] hydrogen phosphate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)Oc2ccc(Cl)c3ccccc23)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H21ClN5O13P3/c21-12-5-6-13(11-4-2-1-3-10(11)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,7H2,(H,29,30)(H,31,32)(H,33,34)(H2,22,23,24)/t14-,16-,17-,20-/m1/s1
InChIKeyDUNPDAVFCDWJIC-WVSUBDOOSA-N
XLogP2.26
TPSA268.13 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500667.79
LogP ≤ 52.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(4-chloronaphthalen-1-yl)oxy-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
(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
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (3,4-dihydroxy-5-phenyloxolan-2-yl)methyl hydrogen phosphate
CID 57358508
[[(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
[[(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
[[(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
ATP (magnesium)
CID 171714189
CID 11593413
CID 11593413
zinc [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 11534300
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydroxyphosphinothioyl hydrogen phosphate
CID 122551605

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(4-chloronaphthalen-1-yl)oxy-hydroxyphosphoryl] hydrogen phosphate?
The IUPAC name of [[(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) is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(4-chloronaphthalen-1-yl)oxy-hydroxyphosphoryl] hydrogen phosphate.
What is the SMILES notation for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(4-chloronaphthalen-1-yl)oxy-hydroxyphosphoryl] hydrogen phosphate?
The canonical SMILES for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(4-chloronaphthalen-1-yl)oxy-hydroxyphosphoryl] hydrogen phosphate is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)Oc2ccc(Cl)c3ccccc23)[C@@H](O)[C@H]1O.
What is the InChIKey of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(4-chloronaphthalen-1-yl)oxy-hydroxyphosphoryl] hydrogen phosphate?
The InChIKey is DUNPDAVFCDWJIC-WVSUBDOOSA-N. The full InChI is InChI=1S/C20H21ClN5O13P3/c21-12-5-6-13(11-4-2-1-3-10(11)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,7H2,(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 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(4-chloronaphthalen-1-yl)oxy-hydroxyphosphoryl] hydrogen phosphate?
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(4-chloronaphthalen-1-yl)oxy-hydroxyphosphoryl] hydrogen phosphate has a molecular weight of 667.79 g/mol, XLogP of 2.26, 10 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(4-chloronaphthalen-1-yl)oxy-hydroxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 87154199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).