[3-(2-amino-6-ethoxypurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate

C14H19N5O6S — CID 123799522

IUPAC[3-(2-amino-6-ethoxypurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate
SMILESCCOc1nc(N)nc2c1ncn2C1OC2(COS(C)(=O)=O)COC1C2
InChIInChI=1S/C14H19N5O6S/c1-3-22-11-9-10(17-13(15)18-11)19(7-16-9)12-8-4-14(25-12,5-23-8)6-24-26(2,20)21/h7-8,12H,3-6H2,1-2H3,(H2,15,17,18)
InChIKeyMLUIACRSJIKBMS-UHFFFAOYSA-N
MW385.40 g/mol
LogP-0.16
Rot. Bonds6

About [3-(2-amino-6-ethoxypurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate

[3-(2-amino-6-ethoxypurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate (PubChem CID 123799522) has the molecular formula C14H19N5O6S and a molecular weight of 385.40 g/mol. Its IUPAC name is [3-(2-amino-6-ethoxypurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[3-(2-amino-6-ethoxypurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate
PubChem CID123799522
Molecular FormulaC14H19N5O6S
Molecular Weight385.40 g/mol
Exact Mass385.11
IUPAC Name[3-(2-amino-6-ethoxypurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate
SMILESCCOc1nc(N)nc2c1ncn2C1OC2(COS(C)(=O)=O)COC1C2
InChIInChI=1S/C14H19N5O6S/c1-3-22-11-9-10(17-13(15)18-11)19(7-16-9)12-8-4-14(25-12,5-23-8)6-24-26(2,20)21/h7-8,12H,3-6H2,1-2H3,(H2,15,17,18)
InChIKeyMLUIACRSJIKBMS-UHFFFAOYSA-N
XLogP-0.16
TPSA140.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.40
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(1R,3R,4R)-3-(2,6-diaminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methyl-oxophosphanium
CID 160733150
[[(1R,3R,4R,7S)-3-(2-amino-6-ethoxypurin-9-yl)-7-azido-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90125382
[(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluorooxolan-2-yl]methanol
CID 57116771
[(1R,3R,4R)-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methyl-oxophosphanium
CID 160733149
(2R,3R,5S)-2-(2-amino-6-ethoxypurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol
CID 144948843
[(2R,3R,4S)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] acetate
CID 118633386
9-[(2R,4aS,7R,7aS)-4a,7-difluoro-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxypurin-2-amine
CID 118019501
9-[(2R,4aS,6S,7R,7aS)-4a,7-difluoro-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxypurin-2-amine
CID 156681211
(2R,3S,4R,5R)-4-amino-5-(2-amino-6-ethoxypurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 90445106
(2R,3S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 118391681
propan-2-yl 1-[[[(1R,5R)-4-(2-amino-6-ethoxypurin-9-yl)-2,6-dioxabicyclo[3.2.1]octan-1-yl]methoxy-phenoxyphosphoryl]amino]cyclopropane-1-carboxylate
CID 163874866
(1R,5R,7R,8S)-7-(2-amino-6-phenylmethoxypurin-9-yl)-8-[(4-chlorophenyl)methoxy]-5-(methylsulfonyloxymethyl)-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 126666362

Frequently Asked Questions

What is the IUPAC name of [3-(2-amino-6-ethoxypurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate?
The IUPAC name of [3-(2-amino-6-ethoxypurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate (CID 123799522) is [3-(2-amino-6-ethoxypurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate.
What is the SMILES notation for [3-(2-amino-6-ethoxypurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate?
The canonical SMILES for [3-(2-amino-6-ethoxypurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate is CCOc1nc(N)nc2c1ncn2C1OC2(COS(C)(=O)=O)COC1C2.
What is the InChIKey of [3-(2-amino-6-ethoxypurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate?
The InChIKey is MLUIACRSJIKBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O6S/c1-3-22-11-9-10(17-13(15)18-11)19(7-16-9)12-8-4-14(25-12,5-23-8)6-24-26(2,20)21/h7-8,12H,3-6H2,1-2H3,(H2,15,17,18).
What are the key properties of [3-(2-amino-6-ethoxypurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate?
[3-(2-amino-6-ethoxypurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate has a molecular weight of 385.40 g/mol, XLogP of -0.16, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-amino-6-ethoxypurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate is sourced from PubChem (CID 123799522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).