2-(dichlorophosphoryloxymethyl)-5-(6-methylpurin-9-yl)oxolane-3,4-diol

C11H13Cl2N4O5P — CID 123301430

IUPAC2-(dichlorophosphoryloxymethyl)-5-(6-methylpurin-9-yl)oxolane-3,4-diol
SMILESCc1ncnc2c1ncn2C1OC(COP(=O)(Cl)Cl)C(O)C1O
InChIInChI=1S/C11H13Cl2N4O5P/c1-5-7-10(15-3-14-5)17(4-16-7)11-9(19)8(18)6(22-11)2-21-23(12,13)20/h3-4,6,8-9,11,18-19H,2H2,1H3
InChIKeyGPMQCTKGRYRUPA-UHFFFAOYSA-N
MW383.13 g/mol
LogP1.36
Rot. Bonds4

About 2-(dichlorophosphoryloxymethyl)-5-(6-methylpurin-9-yl)oxolane-3,4-diol

2-(dichlorophosphoryloxymethyl)-5-(6-methylpurin-9-yl)oxolane-3,4-diol (PubChem CID 123301430) has the molecular formula C11H13Cl2N4O5P and a molecular weight of 383.13 g/mol. Its IUPAC name is 2-(dichlorophosphoryloxymethyl)-5-(6-methylpurin-9-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name2-(dichlorophosphoryloxymethyl)-5-(6-methylpurin-9-yl)oxolane-3,4-diol
PubChem CID123301430
Molecular FormulaC11H13Cl2N4O5P
Molecular Weight383.13 g/mol
Exact Mass382.00
IUPAC Name2-(dichlorophosphoryloxymethyl)-5-(6-methylpurin-9-yl)oxolane-3,4-diol
SMILESCc1ncnc2c1ncn2C1OC(COP(=O)(Cl)Cl)C(O)C1O
InChIInChI=1S/C11H13Cl2N4O5P/c1-5-7-10(15-3-14-5)17(4-16-7)11-9(19)8(18)6(22-11)2-21-23(12,13)20/h3-4,6,8-9,11,18-19H,2H2,1H3
InChIKeyGPMQCTKGRYRUPA-UHFFFAOYSA-N
XLogP1.36
TPSA119.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.13
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(513C)oxolan-2-yl]methyl dihydrogen phosphate
CID 163409208
CID 131877550
CID 131877550
bis[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate
CID 23421155
disodium;[5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 22556887
[[(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
[(2R,4S,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-methylphosphinic acid
CID 169016791
sodium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride
CID 154734105
CID 172640163
CID 172640163
sodium;[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride;dihydrate
CID 173169583
sodium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride;hydrate
CID 154804299
[[(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
sodium [(2S,3R,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 23704776

Frequently Asked Questions

What is the IUPAC name of 2-(dichlorophosphoryloxymethyl)-5-(6-methylpurin-9-yl)oxolane-3,4-diol?
The IUPAC name of 2-(dichlorophosphoryloxymethyl)-5-(6-methylpurin-9-yl)oxolane-3,4-diol (CID 123301430) is 2-(dichlorophosphoryloxymethyl)-5-(6-methylpurin-9-yl)oxolane-3,4-diol.
What is the SMILES notation for 2-(dichlorophosphoryloxymethyl)-5-(6-methylpurin-9-yl)oxolane-3,4-diol?
The canonical SMILES for 2-(dichlorophosphoryloxymethyl)-5-(6-methylpurin-9-yl)oxolane-3,4-diol is Cc1ncnc2c1ncn2C1OC(COP(=O)(Cl)Cl)C(O)C1O.
What is the InChIKey of 2-(dichlorophosphoryloxymethyl)-5-(6-methylpurin-9-yl)oxolane-3,4-diol?
The InChIKey is GPMQCTKGRYRUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2N4O5P/c1-5-7-10(15-3-14-5)17(4-16-7)11-9(19)8(18)6(22-11)2-21-23(12,13)20/h3-4,6,8-9,11,18-19H,2H2,1H3.
What are the key properties of 2-(dichlorophosphoryloxymethyl)-5-(6-methylpurin-9-yl)oxolane-3,4-diol?
2-(dichlorophosphoryloxymethyl)-5-(6-methylpurin-9-yl)oxolane-3,4-diol has a molecular weight of 383.13 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dichlorophosphoryloxymethyl)-5-(6-methylpurin-9-yl)oxolane-3,4-diol is sourced from PubChem (CID 123301430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).