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

C11H12N4O7 — CID 135871483

IUPAC1,7-dihydropurin-6-one;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one
SMILESO=C1O[C@H]([C@@H](O)CO)C(O)=C1O.O=c1[nH]cnc2nc[nH]c12
InChIInChI=1S/C6H8O6.C5H4N4O/c7-1-2(8)5-3(9)4(10)6(11)12-5;10-5-3-4(7-1-6-3)8-2-9-5/h2,5,7-10H,1H2;1-2H,(H2,6,7,8,9,10)/t2-,5+;/m0./s1
InChIKeyNRHIVWIWEIHFDY-RXSVEWSESA-N
MW312.24 g/mol
LogP-1.76
Rot. Bonds2

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

1,7-dihydropurin-6-one;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one (PubChem CID 135871483) has the molecular formula C11H12N4O7 and a molecular weight of 312.24 g/mol. Its IUPAC name is 1,7-dihydropurin-6-one;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one.

Molecular Properties

Compound Name1,7-dihydropurin-6-one;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one
PubChem CID135871483
Molecular FormulaC11H12N4O7
Molecular Weight312.24 g/mol
Exact Mass312.07
IUPAC Name1,7-dihydropurin-6-one;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one
SMILESO=C1O[C@H]([C@@H](O)CO)C(O)=C1O.O=c1[nH]cnc2nc[nH]c12
InChIInChI=1S/C6H8O6.C5H4N4O/c7-1-2(8)5-3(9)4(10)6(11)12-5;10-5-3-4(7-1-6-3)8-2-9-5/h2,5,7-10H,1H2;1-2H,(H2,6,7,8,9,10)/t2-,5+;/m0./s1
InChIKeyNRHIVWIWEIHFDY-RXSVEWSESA-N
XLogP-1.76
TPSA181.65 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.24
LogP ≤ 5-1.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1,7-dihydropurin-6-one;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one?
The IUPAC name of 1,7-dihydropurin-6-one;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one (CID 135871483) is 1,7-dihydropurin-6-one;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one.
What is the SMILES notation for 1,7-dihydropurin-6-one;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one?
The canonical SMILES for 1,7-dihydropurin-6-one;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one is O=C1O[C@H]([C@@H](O)CO)C(O)=C1O.O=c1[nH]cnc2nc[nH]c12.
What is the InChIKey of 1,7-dihydropurin-6-one;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one?
The InChIKey is NRHIVWIWEIHFDY-RXSVEWSESA-N. The full InChI is InChI=1S/C6H8O6.C5H4N4O/c7-1-2(8)5-3(9)4(10)6(11)12-5;10-5-3-4(7-1-6-3)8-2-9-5/h2,5,7-10H,1H2;1-2H,(H2,6,7,8,9,10)/t2-,5+;/m0./s1.
What are the key properties of 1,7-dihydropurin-6-one;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one?
1,7-dihydropurin-6-one;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one has a molecular weight of 312.24 g/mol, XLogP of -1.76, 2 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dihydropurin-6-one;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one is sourced from PubChem (CID 135871483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).