[(2R,3R)-5-(6-aminopurin-9-yl)-3,4-dimethoxy-2-methyloxolan-2-yl]methyl dibenzyl phosphate

C27H32N5O7P — CID 155096118

IUPAC[(2R,3R)-5-(6-aminopurin-9-yl)-3,4-dimethoxy-2-methyloxolan-2-yl]methyl dibenzyl phosphate
SMILESCOC1C(n2cnc3c(N)ncnc32)O[C@](C)(COP(=O)(OCc2ccccc2)OCc2ccccc2)[C@@H]1OC
InChIInChI=1S/C27H32N5O7P/c1-27(23(35-3)22(34-2)26(39-27)32-18-31-21-24(28)29-17-30-25(21)32)16-38-40(33,36-14-19-10-6-4-7-11-19)37-15-20-12-8-5-9-13-20/h4-13,17-18,22-23,26H,14-16H2,1-3H3,(H2,28,29,30)/t22?,23-,26?,27-/m1/s1
InChIKeyLONPUQFGEVUBPN-FWSNFORSSA-N
MW569.56 g/mol
LogP4.28
Rot. Bonds12

About [(2R,3R)-5-(6-aminopurin-9-yl)-3,4-dimethoxy-2-methyloxolan-2-yl]methyl dibenzyl phosphate

[(2R,3R)-5-(6-aminopurin-9-yl)-3,4-dimethoxy-2-methyloxolan-2-yl]methyl dibenzyl phosphate (PubChem CID 155096118) has the molecular formula C27H32N5O7P and a molecular weight of 569.56 g/mol. Its IUPAC name is [(2R,3R)-5-(6-aminopurin-9-yl)-3,4-dimethoxy-2-methyloxolan-2-yl]methyl dibenzyl phosphate.

Molecular Properties

Compound Name[(2R,3R)-5-(6-aminopurin-9-yl)-3,4-dimethoxy-2-methyloxolan-2-yl]methyl dibenzyl phosphate
PubChem CID155096118
Molecular FormulaC27H32N5O7P
Molecular Weight569.56 g/mol
Exact Mass569.20
IUPAC Name[(2R,3R)-5-(6-aminopurin-9-yl)-3,4-dimethoxy-2-methyloxolan-2-yl]methyl dibenzyl phosphate
SMILESCOC1C(n2cnc3c(N)ncnc32)O[C@](C)(COP(=O)(OCc2ccccc2)OCc2ccccc2)[C@@H]1OC
InChIInChI=1S/C27H32N5O7P/c1-27(23(35-3)22(34-2)26(39-27)32-18-31-21-24(28)29-17-30-25(21)32)16-38-40(33,36-14-19-10-6-4-7-11-19)37-15-20-12-8-5-9-13-20/h4-13,17-18,22-23,26H,14-16H2,1-3H3,(H2,28,29,30)/t22?,23-,26?,27-/m1/s1
InChIKeyLONPUQFGEVUBPN-FWSNFORSSA-N
XLogP4.28
TPSA142.07 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.56
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-bis(phenylmethoxy)phosphoryloxy-5-methyloxolan-3-yl] dibenzyl phosphate
CID 10509405
[(1R,3R,4S)-3-(6-aminopurin-9-yl)-7-methoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methylphosphinic acid
CID 123868370
9-[(3R,4S)-4-phenylmethoxyoxolan-3-yl]purin-6-amine
CID 10638769
9-[(2R)-4-dihydroxyphosphinothioyloxy-5,5-diethyl-3-methoxyoxolan-2-yl]purin-6-amine
CID 163689829
9-[(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]purin-6-amine
CID 11570129
9-[(1S,2S,5S)-5-(phenylmethoxymethyl)-2-bicyclo[3.1.0]hexanyl]purin-6-amine
CID 10042585
[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [oxido(phenylmethoxy)phosphoryl] phosphate
CID 58989277
methyl 2-[[5-(6-aminopurin-9-yl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methylamino]acetate
CID 134459860
9-[(3aR,5R,6S)-6-methoxy-3a-(methoxymethyl)-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-yl]purin-6-amine
CID 59133676
[(1S)-3-(6-aminopurin-9-yl)-7-methoxyspiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-1-yl]methanol
CID 166979998
[(5S,7R)-7-(6-aminopurin-9-yl)-3-phenylmethoxy-2,6-dioxatricyclo[3.2.1.03,8]octan-5-yl]methanol
CID 147658240
9-[(5R)-8-methoxy-5-(methoxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-amine
CID 134232043

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-5-(6-aminopurin-9-yl)-3,4-dimethoxy-2-methyloxolan-2-yl]methyl dibenzyl phosphate?
The IUPAC name of [(2R,3R)-5-(6-aminopurin-9-yl)-3,4-dimethoxy-2-methyloxolan-2-yl]methyl dibenzyl phosphate (CID 155096118) is [(2R,3R)-5-(6-aminopurin-9-yl)-3,4-dimethoxy-2-methyloxolan-2-yl]methyl dibenzyl phosphate.
What is the SMILES notation for [(2R,3R)-5-(6-aminopurin-9-yl)-3,4-dimethoxy-2-methyloxolan-2-yl]methyl dibenzyl phosphate?
The canonical SMILES for [(2R,3R)-5-(6-aminopurin-9-yl)-3,4-dimethoxy-2-methyloxolan-2-yl]methyl dibenzyl phosphate is COC1C(n2cnc3c(N)ncnc32)O[C@](C)(COP(=O)(OCc2ccccc2)OCc2ccccc2)[C@@H]1OC.
What is the InChIKey of [(2R,3R)-5-(6-aminopurin-9-yl)-3,4-dimethoxy-2-methyloxolan-2-yl]methyl dibenzyl phosphate?
The InChIKey is LONPUQFGEVUBPN-FWSNFORSSA-N. The full InChI is InChI=1S/C27H32N5O7P/c1-27(23(35-3)22(34-2)26(39-27)32-18-31-21-24(28)29-17-30-25(21)32)16-38-40(33,36-14-19-10-6-4-7-11-19)37-15-20-12-8-5-9-13-20/h4-13,17-18,22-23,26H,14-16H2,1-3H3,(H2,28,29,30)/t22?,23-,26?,27-/m1/s1.
What are the key properties of [(2R,3R)-5-(6-aminopurin-9-yl)-3,4-dimethoxy-2-methyloxolan-2-yl]methyl dibenzyl phosphate?
[(2R,3R)-5-(6-aminopurin-9-yl)-3,4-dimethoxy-2-methyloxolan-2-yl]methyl dibenzyl phosphate has a molecular weight of 569.56 g/mol, XLogP of 4.28, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-5-(6-aminopurin-9-yl)-3,4-dimethoxy-2-methyloxolan-2-yl]methyl dibenzyl phosphate is sourced from PubChem (CID 155096118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).