[(1S)-3-(6-aminopurin-9-yl)-7-methoxyspiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-1-yl]methanol

C14H17N5O4 — CID 166979998

IUPAC[(1S)-3-(6-aminopurin-9-yl)-7-methoxyspiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-1-yl]methanol
SMILESCOC1C2OC3(CC3)[C@@]1(CO)OC2n1cnc2c(N)ncnc21
InChIInChI=1S/C14H17N5O4/c1-21-9-8-12(23-14(9,4-20)13(22-8)2-3-13)19-6-18-7-10(15)16-5-17-11(7)19/h5-6,8-9,12,20H,2-4H2,1H3,(H2,15,16,17)/t8?,9?,12?,14-/m0/s1
InChIKeyDTVIRGKKCAUHPL-QRXPFQMPSA-N
MW319.32 g/mol
LogP-0.39
Rot. Bonds3

About [(1S)-3-(6-aminopurin-9-yl)-7-methoxyspiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-1-yl]methanol

[(1S)-3-(6-aminopurin-9-yl)-7-methoxyspiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-1-yl]methanol (PubChem CID 166979998) has the molecular formula C14H17N5O4 and a molecular weight of 319.32 g/mol. Its IUPAC name is [(1S)-3-(6-aminopurin-9-yl)-7-methoxyspiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-1-yl]methanol.

Molecular Properties

Compound Name[(1S)-3-(6-aminopurin-9-yl)-7-methoxyspiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-1-yl]methanol
PubChem CID166979998
Molecular FormulaC14H17N5O4
Molecular Weight319.32 g/mol
Exact Mass319.13
IUPAC Name[(1S)-3-(6-aminopurin-9-yl)-7-methoxyspiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-1-yl]methanol
SMILESCOC1C2OC3(CC3)[C@@]1(CO)OC2n1cnc2c(N)ncnc21
InChIInChI=1S/C14H17N5O4/c1-21-9-8-12(23-14(9,4-20)13(22-8)2-3-13)19-6-18-7-10(15)16-5-17-11(7)19/h5-6,8-9,12,20H,2-4H2,1H3,(H2,15,16,17)/t8?,9?,12?,14-/m0/s1
InChIKeyDTVIRGKKCAUHPL-QRXPFQMPSA-N
XLogP-0.39
TPSA117.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(1S)-3-(6-aminopurin-9-yl)-7-methoxyspiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-1-yl]methanol with MolForge

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Related Compounds

(7R)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)spiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-7-ol
CID 146600997
9-[(5R)-8-methoxy-5-(methoxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-amine
CID 134232043
(1R,3R,4R,5S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexane-4,5,6-triol
CID 163916891
(1R,4R,7S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol
CID 164664901
(2R,3S,4R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-2-methoxyoxolane-3,4-diol
CID 59138443
5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-2-methoxyoxolane-3,4-diol
CID 22677627
[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dimethoxyoxolan-2-yl]methanol
CID 6481828
[(2R,5R)-5-(6-aminopurin-9-yl)-2-methoxyoxolan-2-yl]methanol
CID 67785258
[(1R,3R,4S)-3-(6-aminopurin-9-yl)-7-methoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methylphosphinic acid
CID 123868370
[(1S,3R)-3-(6-aminopurin-9-yl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol
CID 162781865
[(1S,3R,7R)-3-(6-aminopurin-9-yl)-7-tert-butyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol
CID 155640394
(5R)-5-(6-aminopurin-9-yl)-2,2-bis(hydroxymethyl)oxolane-3,4-diol
CID 57078975

Frequently Asked Questions

What is the IUPAC name of [(1S)-3-(6-aminopurin-9-yl)-7-methoxyspiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-1-yl]methanol?
The IUPAC name of [(1S)-3-(6-aminopurin-9-yl)-7-methoxyspiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-1-yl]methanol (CID 166979998) is [(1S)-3-(6-aminopurin-9-yl)-7-methoxyspiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-1-yl]methanol.
What is the SMILES notation for [(1S)-3-(6-aminopurin-9-yl)-7-methoxyspiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-1-yl]methanol?
The canonical SMILES for [(1S)-3-(6-aminopurin-9-yl)-7-methoxyspiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-1-yl]methanol is COC1C2OC3(CC3)[C@@]1(CO)OC2n1cnc2c(N)ncnc21.
What is the InChIKey of [(1S)-3-(6-aminopurin-9-yl)-7-methoxyspiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-1-yl]methanol?
The InChIKey is DTVIRGKKCAUHPL-QRXPFQMPSA-N. The full InChI is InChI=1S/C14H17N5O4/c1-21-9-8-12(23-14(9,4-20)13(22-8)2-3-13)19-6-18-7-10(15)16-5-17-11(7)19/h5-6,8-9,12,20H,2-4H2,1H3,(H2,15,16,17)/t8?,9?,12?,14-/m0/s1.
What are the key properties of [(1S)-3-(6-aminopurin-9-yl)-7-methoxyspiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-1-yl]methanol?
[(1S)-3-(6-aminopurin-9-yl)-7-methoxyspiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-1-yl]methanol has a molecular weight of 319.32 g/mol, XLogP of -0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-(6-aminopurin-9-yl)-7-methoxyspiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-1-yl]methanol is sourced from PubChem (CID 166979998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).