(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;1,3,7-trimethylpurine-2,6-dione

C14H18N4O8 — CID 141122419

IUPAC(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2C)n(C)c1=O.O=C1O[C@H]([C@@H](O)CO)C(O)=C1O
InChIInChI=1S/C8H10N4O2.C6H8O6/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;7-1-2(8)5-3(9)4(10)6(11)12-5/h4H,1-3H3;2,5,7-10H,1H2/t;2-,5+/m.0/s1
InChIKeySFFOUXYNHCXCAG-MGMRMFRLSA-N
MW370.32 g/mol
LogP-2.44
Rot. Bonds2

About (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;1,3,7-trimethylpurine-2,6-dione

(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;1,3,7-trimethylpurine-2,6-dione (PubChem CID 141122419) has the molecular formula C14H18N4O8 and a molecular weight of 370.32 g/mol. Its IUPAC name is (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;1,3,7-trimethylpurine-2,6-dione
PubChem CID141122419
Molecular FormulaC14H18N4O8
Molecular Weight370.32 g/mol
Exact Mass370.11
IUPAC Name(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2C)n(C)c1=O.O=C1O[C@H]([C@@H](O)CO)C(O)=C1O
InChIInChI=1S/C8H10N4O2.C6H8O6/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;7-1-2(8)5-3(9)4(10)6(11)12-5/h4H,1-3H3;2,5,7-10H,1H2/t;2-,5+/m.0/s1
InChIKeySFFOUXYNHCXCAG-MGMRMFRLSA-N
XLogP-2.44
TPSA169.04 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.32
LogP ≤ 5-2.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;1,3,7-trimethylpurine-2,6-dione (CID 141122419) is (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;1,3,7-trimethylpurine-2,6-dione is Cn1c(=O)c2c(ncn2C)n(C)c1=O.O=C1O[C@H]([C@@H](O)CO)C(O)=C1O.
What is the InChIKey of (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;1,3,7-trimethylpurine-2,6-dione?
The InChIKey is SFFOUXYNHCXCAG-MGMRMFRLSA-N. The full InChI is InChI=1S/C8H10N4O2.C6H8O6/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;7-1-2(8)5-3(9)4(10)6(11)12-5/h4H,1-3H3;2,5,7-10H,1H2/t;2-,5+/m.0/s1.
What are the key properties of (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;1,3,7-trimethylpurine-2,6-dione?
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;1,3,7-trimethylpurine-2,6-dione has a molecular weight of 370.32 g/mol, XLogP of -2.44, 2 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 141122419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).