[(1S,2S,3R)-3-(2-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (3-chlorophenyl) hydrogen phosphate

C17H19ClN5O5P — CID 67750175

IUPAC[(1S,2S,3R)-3-(2-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (3-chlorophenyl) hydrogen phosphate
SMILESNc1ncc2ncn([C@@H]3C[C@H](COP(=O)(O)Oc4cccc(Cl)c4)[C@@H]3CO)c2n1
InChIInChI=1S/C17H19ClN5O5P/c18-11-2-1-3-12(5-11)28-29(25,26)27-8-10-4-15(13(10)7-24)23-9-21-14-6-20-17(19)22-16(14)23/h1-3,5-6,9-10,13,15,24H,4,7-8H2,(H,25,26)(H2,19,20,22)/t10-,13+,15-/m1/s1
InChIKeyDOYDVAOYTAYPES-RIEGTJTDSA-N
MW439.80 g/mol
LogP2.43
Rot. Bonds7

About [(1S,2S,3R)-3-(2-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (3-chlorophenyl) hydrogen phosphate

[(1S,2S,3R)-3-(2-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (3-chlorophenyl) hydrogen phosphate (PubChem CID 67750175) has the molecular formula C17H19ClN5O5P and a molecular weight of 439.80 g/mol. Its IUPAC name is [(1S,2S,3R)-3-(2-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (3-chlorophenyl) hydrogen phosphate.

Molecular Properties

Compound Name[(1S,2S,3R)-3-(2-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (3-chlorophenyl) hydrogen phosphate
PubChem CID67750175
Molecular FormulaC17H19ClN5O5P
Molecular Weight439.80 g/mol
Exact Mass439.08
IUPAC Name[(1S,2S,3R)-3-(2-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (3-chlorophenyl) hydrogen phosphate
SMILESNc1ncc2ncn([C@@H]3C[C@H](COP(=O)(O)Oc4cccc(Cl)c4)[C@@H]3CO)c2n1
InChIInChI=1S/C17H19ClN5O5P/c18-11-2-1-3-12(5-11)28-29(25,26)27-8-10-4-15(13(10)7-24)23-9-21-14-6-20-17(19)22-16(14)23/h1-3,5-6,9-10,13,15,24H,4,7-8H2,(H,25,26)(H2,19,20,22)/t10-,13+,15-/m1/s1
InChIKeyDOYDVAOYTAYPES-RIEGTJTDSA-N
XLogP2.43
TPSA145.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.80
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R)-3-(2-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (3-chlorophenyl) hydrogen phosphate?
The IUPAC name of [(1S,2S,3R)-3-(2-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (3-chlorophenyl) hydrogen phosphate (CID 67750175) is [(1S,2S,3R)-3-(2-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (3-chlorophenyl) hydrogen phosphate.
What is the SMILES notation for [(1S,2S,3R)-3-(2-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (3-chlorophenyl) hydrogen phosphate?
The canonical SMILES for [(1S,2S,3R)-3-(2-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (3-chlorophenyl) hydrogen phosphate is Nc1ncc2ncn([C@@H]3C[C@H](COP(=O)(O)Oc4cccc(Cl)c4)[C@@H]3CO)c2n1.
What is the InChIKey of [(1S,2S,3R)-3-(2-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (3-chlorophenyl) hydrogen phosphate?
The InChIKey is DOYDVAOYTAYPES-RIEGTJTDSA-N. The full InChI is InChI=1S/C17H19ClN5O5P/c18-11-2-1-3-12(5-11)28-29(25,26)27-8-10-4-15(13(10)7-24)23-9-21-14-6-20-17(19)22-16(14)23/h1-3,5-6,9-10,13,15,24H,4,7-8H2,(H,25,26)(H2,19,20,22)/t10-,13+,15-/m1/s1.
What are the key properties of [(1S,2S,3R)-3-(2-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (3-chlorophenyl) hydrogen phosphate?
[(1S,2S,3R)-3-(2-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (3-chlorophenyl) hydrogen phosphate has a molecular weight of 439.80 g/mol, XLogP of 2.43, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R)-3-(2-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (3-chlorophenyl) hydrogen phosphate is sourced from PubChem (CID 67750175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).