[2-(6-aminopurin-9-yl)-4-[[(3-chlorophenoxy)-hydroxyphosphoryl]oxymethyl]cyclobutyl]methyl (3-chlorophenyl) hydrogen phosphate

C23H23Cl2N5O8P2 — CID 19018837

IUPAC[2-(6-aminopurin-9-yl)-4-[[(3-chlorophenoxy)-hydroxyphosphoryl]oxymethyl]cyclobutyl]methyl (3-chlorophenyl) hydrogen phosphate
SMILESNc1ncnc2c1ncn2C1CC(COP(=O)(O)Oc2cccc(Cl)c2)C1COP(=O)(O)Oc1cccc(Cl)c1
InChIInChI=1S/C23H23Cl2N5O8P2/c24-15-3-1-5-17(8-15)37-39(31,32)35-10-14-7-20(30-13-29-21-22(26)27-12-28-23(21)30)19(14)11-36-40(33,34)38-18-6-2-4-16(25)9-18/h1-6,8-9,12-14,19-20H,7,10-11H2,(H,31,32)(H,33,34)(H2,26,27,28)
InChIKeyNNKNQWNWSOMKON-UHFFFAOYSA-N
MW630.32 g/mol
LogP5.28
Rot. Bonds11

About [2-(6-aminopurin-9-yl)-4-[[(3-chlorophenoxy)-hydroxyphosphoryl]oxymethyl]cyclobutyl]methyl (3-chlorophenyl) hydrogen phosphate

[2-(6-aminopurin-9-yl)-4-[[(3-chlorophenoxy)-hydroxyphosphoryl]oxymethyl]cyclobutyl]methyl (3-chlorophenyl) hydrogen phosphate (PubChem CID 19018837) has the molecular formula C23H23Cl2N5O8P2 and a molecular weight of 630.32 g/mol. Its IUPAC name is [2-(6-aminopurin-9-yl)-4-[[(3-chlorophenoxy)-hydroxyphosphoryl]oxymethyl]cyclobutyl]methyl (3-chlorophenyl) hydrogen phosphate.

Molecular Properties

Compound Name[2-(6-aminopurin-9-yl)-4-[[(3-chlorophenoxy)-hydroxyphosphoryl]oxymethyl]cyclobutyl]methyl (3-chlorophenyl) hydrogen phosphate
PubChem CID19018837
Molecular FormulaC23H23Cl2N5O8P2
Molecular Weight630.32 g/mol
Exact Mass629.04
IUPAC Name[2-(6-aminopurin-9-yl)-4-[[(3-chlorophenoxy)-hydroxyphosphoryl]oxymethyl]cyclobutyl]methyl (3-chlorophenyl) hydrogen phosphate
SMILESNc1ncnc2c1ncn2C1CC(COP(=O)(O)Oc2cccc(Cl)c2)C1COP(=O)(O)Oc1cccc(Cl)c1
InChIInChI=1S/C23H23Cl2N5O8P2/c24-15-3-1-5-17(8-15)37-39(31,32)35-10-14-7-20(30-13-29-21-22(26)27-12-28-23(21)30)19(14)11-36-40(33,34)38-18-6-2-4-16(25)9-18/h1-6,8-9,12-14,19-20H,7,10-11H2,(H,31,32)(H,33,34)(H2,26,27,28)
InChIKeyNNKNQWNWSOMKON-UHFFFAOYSA-N
XLogP5.28
TPSA181.14 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500630.32
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[3-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (4-fluorophenyl) hydrogen phosphate
CID 19018865
[(1S,2S,3R)-3-(2-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (3-chlorophenyl) hydrogen phosphate
CID 67750175
[(2R,3S)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl dihydrogen phosphate
CID 15954478
[[(1R,3R,4R)-4-(6-aminopurin-9-yl)-2,3-dimethoxycyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 154589599
[2-(2-aminopurin-9-yl)-4-(hydroxymethyl)cyclobutyl]methyl (3-fluorophenyl) hydrogen phosphate
CID 19018867
[2-(2-aminopurin-9-yl)-4-(hydroxymethyl)cyclobutyl]methyl (4-chlorophenyl) hydrogen phosphate
CID 19018919
[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methanol
CID 10562568
[[5-(6-aminopurin-9-yl)-4-chlorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123625200
[(1R,2S,3R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxy-5-(hydroxymethyl)cyclopentyl] [(1R,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl hydrogen phosphate
CID 145459094
[(1S,2S,3R)-3-(2-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (2-chlorophenyl) hydrogen phosphate
CID 67750038
[3-(2-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (4-fluorophenyl) hydrogen phosphate
CID 19018885
[(1R,2R,4S,5S)-4-(6-aminopurin-9-yl)-2-bicyclo[3.1.0]hexanyl]methanol
CID 101208456

Frequently Asked Questions

What is the IUPAC name of [2-(6-aminopurin-9-yl)-4-[[(3-chlorophenoxy)-hydroxyphosphoryl]oxymethyl]cyclobutyl]methyl (3-chlorophenyl) hydrogen phosphate?
The IUPAC name of [2-(6-aminopurin-9-yl)-4-[[(3-chlorophenoxy)-hydroxyphosphoryl]oxymethyl]cyclobutyl]methyl (3-chlorophenyl) hydrogen phosphate (CID 19018837) is [2-(6-aminopurin-9-yl)-4-[[(3-chlorophenoxy)-hydroxyphosphoryl]oxymethyl]cyclobutyl]methyl (3-chlorophenyl) hydrogen phosphate.
What is the SMILES notation for [2-(6-aminopurin-9-yl)-4-[[(3-chlorophenoxy)-hydroxyphosphoryl]oxymethyl]cyclobutyl]methyl (3-chlorophenyl) hydrogen phosphate?
The canonical SMILES for [2-(6-aminopurin-9-yl)-4-[[(3-chlorophenoxy)-hydroxyphosphoryl]oxymethyl]cyclobutyl]methyl (3-chlorophenyl) hydrogen phosphate is Nc1ncnc2c1ncn2C1CC(COP(=O)(O)Oc2cccc(Cl)c2)C1COP(=O)(O)Oc1cccc(Cl)c1.
What is the InChIKey of [2-(6-aminopurin-9-yl)-4-[[(3-chlorophenoxy)-hydroxyphosphoryl]oxymethyl]cyclobutyl]methyl (3-chlorophenyl) hydrogen phosphate?
The InChIKey is NNKNQWNWSOMKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N5O8P2/c24-15-3-1-5-17(8-15)37-39(31,32)35-10-14-7-20(30-13-29-21-22(26)27-12-28-23(21)30)19(14)11-36-40(33,34)38-18-6-2-4-16(25)9-18/h1-6,8-9,12-14,19-20H,7,10-11H2,(H,31,32)(H,33,34)(H2,26,27,28).
What are the key properties of [2-(6-aminopurin-9-yl)-4-[[(3-chlorophenoxy)-hydroxyphosphoryl]oxymethyl]cyclobutyl]methyl (3-chlorophenyl) hydrogen phosphate?
[2-(6-aminopurin-9-yl)-4-[[(3-chlorophenoxy)-hydroxyphosphoryl]oxymethyl]cyclobutyl]methyl (3-chlorophenyl) hydrogen phosphate has a molecular weight of 630.32 g/mol, XLogP of 5.28, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-aminopurin-9-yl)-4-[[(3-chlorophenoxy)-hydroxyphosphoryl]oxymethyl]cyclobutyl]methyl (3-chlorophenyl) hydrogen phosphate is sourced from PubChem (CID 19018837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).