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

C16H22N4O7 — CID 22839623

IUPAC7-[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
SMILESCn1c(=O)c2c(ncn2CC(O)C[C@]2(O)CO[C@@H]3[C@H](O)CO[C@@H]32)n(C)c1=O
InChIInChI=1S/C16H22N4O7/c1-18-13-10(14(23)19(2)15(18)24)20(7-17-13)4-8(21)3-16(25)6-27-11-9(22)5-26-12(11)16/h7-9,11-12,21-22,25H,3-6H2,1-2H3/t8?,9-,11-,12+,16+/m1/s1
InChIKeyMKKDFCYFUNAEOJ-NRQUDBGDSA-N
MW382.37 g/mol
LogP-2.93
Rot. Bonds4

About 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

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 (PubChem CID 22839623) has the molecular formula C16H22N4O7 and a molecular weight of 382.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[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
PubChem CID22839623
Molecular FormulaC16H22N4O7
Molecular Weight382.37 g/mol
Exact Mass382.15
IUPAC Name7-[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
SMILESCn1c(=O)c2c(ncn2CC(O)C[C@]2(O)CO[C@@H]3[C@H](O)CO[C@@H]32)n(C)c1=O
InChIInChI=1S/C16H22N4O7/c1-18-13-10(14(23)19(2)15(18)24)20(7-17-13)4-8(21)3-16(25)6-27-11-9(22)5-26-12(11)16/h7-9,11-12,21-22,25H,3-6H2,1-2H3/t8?,9-,11-,12+,16+/m1/s1
InChIKeyMKKDFCYFUNAEOJ-NRQUDBGDSA-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 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1c(=O)c2c(ncn2CC(O)C[C@]2(O)CO[C@@H]3[C@H](O)CO[C@@H]32)n(C)c1=O.
What is the InChIKey of 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?
The InChIKey is MKKDFCYFUNAEOJ-NRQUDBGDSA-N. The full InChI is InChI=1S/C16H22N4O7/c1-18-13-10(14(23)19(2)15(18)24)20(7-17-13)4-8(21)3-16(25)6-27-11-9(22)5-26-12(11)16/h7-9,11-12,21-22,25H,3-6H2,1-2H3/t8?,9-,11-,12+,16+/m1/s1.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 22839623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).