1-[3-[(3R,3aR,6S,6aR)-3,6-dihydroxy-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]-2-hydroxypropyl]-3,7-dimethylpurine-2,6-dione

C16H22N4O7 — CID 70380212

IUPAC1-[3-[(3R,3aR,6S,6aR)-3,6-dihydroxy-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]-2-hydroxypropyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CC(O)C[C@]13OC[C@@H](O)[C@H]1OC[C@@H]3O)c(=O)n2C
InChIInChI=1S/C16H22N4O7/c1-18-7-17-13-11(18)14(24)20(15(25)19(13)2)4-8(21)3-16-10(23)6-26-12(16)9(22)5-27-16/h7-10,12,21-23H,3-6H2,1-2H3/t8?,9-,10+,12-,16-/m1/s1
InChIKeyJAJYGOQRCIPDGP-HABJKNKFSA-N
MW382.37 g/mol
LogP-2.93
Rot. Bonds4

About 1-[3-[(3R,3aR,6S,6aR)-3,6-dihydroxy-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]-2-hydroxypropyl]-3,7-dimethylpurine-2,6-dione

1-[3-[(3R,3aR,6S,6aR)-3,6-dihydroxy-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]-2-hydroxypropyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 70380212) has the molecular formula C16H22N4O7 and a molecular weight of 382.37 g/mol. Its IUPAC name is 1-[3-[(3R,3aR,6S,6aR)-3,6-dihydroxy-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]-2-hydroxypropyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[3-[(3R,3aR,6S,6aR)-3,6-dihydroxy-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]-2-hydroxypropyl]-3,7-dimethylpurine-2,6-dione
PubChem CID70380212
Molecular FormulaC16H22N4O7
Molecular Weight382.37 g/mol
Exact Mass382.15
IUPAC Name1-[3-[(3R,3aR,6S,6aR)-3,6-dihydroxy-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]-2-hydroxypropyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CC(O)C[C@]13OC[C@@H](O)[C@H]1OC[C@@H]3O)c(=O)n2C
InChIInChI=1S/C16H22N4O7/c1-18-7-17-13-11(18)14(24)20(15(25)19(13)2)4-8(21)3-16-10(23)6-26-12(16)9(22)5-27-16/h7-10,12,21-23H,3-6H2,1-2H3/t8?,9-,10+,12-,16-/m1/s1
InChIKeyJAJYGOQRCIPDGP-HABJKNKFSA-N
XLogP-2.93
TPSA140.97 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.37
LogP ≤ 5-2.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 1-[3-[(3R,3aR,6S,6aR)-3,6-dihydroxy-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]-2-hydroxypropyl]-3,7-dimethylpurine-2,6-dione with MolForge

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Related Compounds

7-[2-[[3-[(3R,3aR,6S,6aR)-3,6-dihydroxy-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]-2-hydroxypropyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione
CID 70380317
acetyloxy-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxypropyl]mercury
CID 16683626
3,7-dimethyl-1-[3-(oxiran-2-yl)propyl]purine-2,6-dione
CID 54391228
3,7-dimethyl-1-[16-(oxiran-2-yl)hexadecyl]purine-2,6-dione
CID 19098209
3,7-dimethyl-1-[9-(oxiran-2-yl)nonyl]purine-2,6-dione
CID 15885496
1-[2-(4-hydroxycyclohexyl)ethyl]-3,7-dimethylpurine-2,6-dione
CID 129099904
1-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3,7-dimethylpurine-2,6-dione
CID 121279311
7-[3-[(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 22839623
1-[(5S)-5,6-dihydroxyhexyl]-3,7-dimethylpurine-2,6-dione
CID 154733528
1-[3-[4-[3-(4-bromophenyl)sulfonyl-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropyl]-3,7-dimethylpurine-2,6-dione
CID 21272151
1-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-hydroxypropyl]-3,7-dimethylpurine-2,6-dione
CID 70058100
1-(3,7-dimethyloct-6-enyl)-3,7-dimethylpurine-2,6-dione
CID 23295856

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3R,3aR,6S,6aR)-3,6-dihydroxy-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]-2-hydroxypropyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[3-[(3R,3aR,6S,6aR)-3,6-dihydroxy-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]-2-hydroxypropyl]-3,7-dimethylpurine-2,6-dione (CID 70380212) is 1-[3-[(3R,3aR,6S,6aR)-3,6-dihydroxy-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]-2-hydroxypropyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[3-[(3R,3aR,6S,6aR)-3,6-dihydroxy-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]-2-hydroxypropyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[3-[(3R,3aR,6S,6aR)-3,6-dihydroxy-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]-2-hydroxypropyl]-3,7-dimethylpurine-2,6-dione is Cn1cnc2c1c(=O)n(CC(O)C[C@]13OC[C@@H](O)[C@H]1OC[C@@H]3O)c(=O)n2C.
What is the InChIKey of 1-[3-[(3R,3aR,6S,6aR)-3,6-dihydroxy-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]-2-hydroxypropyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is JAJYGOQRCIPDGP-HABJKNKFSA-N. The full InChI is InChI=1S/C16H22N4O7/c1-18-7-17-13-11(18)14(24)20(15(25)19(13)2)4-8(21)3-16-10(23)6-26-12(16)9(22)5-27-16/h7-10,12,21-23H,3-6H2,1-2H3/t8?,9-,10+,12-,16-/m1/s1.
What are the key properties of 1-[3-[(3R,3aR,6S,6aR)-3,6-dihydroxy-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]-2-hydroxypropyl]-3,7-dimethylpurine-2,6-dione?
1-[3-[(3R,3aR,6S,6aR)-3,6-dihydroxy-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]-2-hydroxypropyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 382.37 g/mol, XLogP of -2.93, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3R,3aR,6S,6aR)-3,6-dihydroxy-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]-2-hydroxypropyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 70380212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).