disodium;[5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

C10H10ClN4Na2O7P — CID 22556887

IUPACdisodium;[5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
SMILESO=P([O-])([O-])OCC1OC(n2cnc3c(Cl)ncnc32)C(O)C1O.[Na+].[Na+]
InChIInChI=1S/C10H12ClN4O7P.2Na/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20;;/h2-4,6-7,10,16-17H,1H2,(H2,18,19,20);;/q;2*+1/p-2
InChIKeyNKZYGZUNFCOYAF-UHFFFAOYSA-L
MW410.62 g/mol
LogP-8.05
Rot. Bonds4

About disodium;[5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

disodium;[5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate (PubChem CID 22556887) has the molecular formula C10H10ClN4Na2O7P and a molecular weight of 410.62 g/mol. Its IUPAC name is disodium;[5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate.

Molecular Properties

Compound Namedisodium;[5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
PubChem CID22556887
Molecular FormulaC10H10ClN4Na2O7P
Molecular Weight410.62 g/mol
Exact Mass409.98
IUPAC Namedisodium;[5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
SMILESO=P([O-])([O-])OCC1OC(n2cnc3c(Cl)ncnc32)C(O)C1O.[Na+].[Na+]
InChIInChI=1S/C10H12ClN4O7P.2Na/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20;;/h2-4,6-7,10,16-17H,1H2,(H2,18,19,20);;/q;2*+1/p-2
InChIKeyNKZYGZUNFCOYAF-UHFFFAOYSA-L
XLogP-8.05
TPSA165.71 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.62
LogP ≤ 5-8.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze disodium;[5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 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

sodium [(2S,3R,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 23704776
bis[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate
CID 23421155
(2R,3R,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 12810918
[(2R,3S,4R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphate
CID 137317431
disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-methylbut-3-enylamino)purin-9-yl]oxolan-2-yl]methyl phosphate
CID 154704572
pentasodium;bis[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 154573790
tetrasodium;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]-chloromethyl]phosphinate
CID 51031713
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 123131546
trilithium;[[(4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
CID 171699534
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate
CID 134977896
tripotassium;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
CID 22807555
2-(dichlorophosphoryloxymethyl)-5-(6-methylpurin-9-yl)oxolane-3,4-diol
CID 123301430

Frequently Asked Questions

What is the IUPAC name of disodium;[5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?
The IUPAC name of disodium;[5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate (CID 22556887) is disodium;[5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate.
What is the SMILES notation for disodium;[5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?
The canonical SMILES for disodium;[5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate is O=P([O-])([O-])OCC1OC(n2cnc3c(Cl)ncnc32)C(O)C1O.[Na+].[Na+].
What is the InChIKey of disodium;[5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?
The InChIKey is NKZYGZUNFCOYAF-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H12ClN4O7P.2Na/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20;;/h2-4,6-7,10,16-17H,1H2,(H2,18,19,20);;/q;2*+1/p-2.
What are the key properties of disodium;[5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?
disodium;[5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate has a molecular weight of 410.62 g/mol, XLogP of -8.05, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate is sourced from PubChem (CID 22556887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).