(4S,5S)-3,4,5,7-tetrahydropurine-2,6-dione

C5H6N4O2 — CID 42427324

IUPAC(4S,5S)-3,4,5,7-tetrahydropurine-2,6-dione
SMILESO=C1NC(=O)[C@H]2NC=N[C@@H]2N1
InChIInChI=1S/C5H6N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1-3H,(H,6,7)(H2,8,9,10,11)/t2-,3+/m0/s1
InChIKeyXFDDPZJZQMXPPZ-STHAYSLISA-N
MW154.13 g/mol
LogP-1.85
Rot. Bonds

About (4S,5S)-3,4,5,7-tetrahydropurine-2,6-dione

(4S,5S)-3,4,5,7-tetrahydropurine-2,6-dione (PubChem CID 42427324) has the molecular formula C5H6N4O2 and a molecular weight of 154.13 g/mol. Its IUPAC name is (4S,5S)-3,4,5,7-tetrahydropurine-2,6-dione.

Molecular Properties

Compound Name(4S,5S)-3,4,5,7-tetrahydropurine-2,6-dione
PubChem CID42427324
Molecular FormulaC5H6N4O2
Molecular Weight154.13 g/mol
Exact Mass154.05
IUPAC Name(4S,5S)-3,4,5,7-tetrahydropurine-2,6-dione
SMILESO=C1NC(=O)[C@H]2NC=N[C@@H]2N1
InChIInChI=1S/C5H6N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1-3H,(H,6,7)(H2,8,9,10,11)/t2-,3+/m0/s1
InChIKeyXFDDPZJZQMXPPZ-STHAYSLISA-N
XLogP-1.85
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.13
LogP ≤ 5-1.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-3,4,5,7-tetrahydropurine-2,6-dione?
The IUPAC name of (4S,5S)-3,4,5,7-tetrahydropurine-2,6-dione (CID 42427324) is (4S,5S)-3,4,5,7-tetrahydropurine-2,6-dione.
What is the SMILES notation for (4S,5S)-3,4,5,7-tetrahydropurine-2,6-dione?
The canonical SMILES for (4S,5S)-3,4,5,7-tetrahydropurine-2,6-dione is O=C1NC(=O)[C@H]2NC=N[C@@H]2N1.
What is the InChIKey of (4S,5S)-3,4,5,7-tetrahydropurine-2,6-dione?
The InChIKey is XFDDPZJZQMXPPZ-STHAYSLISA-N. The full InChI is InChI=1S/C5H6N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1-3H,(H,6,7)(H2,8,9,10,11)/t2-,3+/m0/s1.
What are the key properties of (4S,5S)-3,4,5,7-tetrahydropurine-2,6-dione?
(4S,5S)-3,4,5,7-tetrahydropurine-2,6-dione has a molecular weight of 154.13 g/mol, XLogP of -1.85, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-3,4,5,7-tetrahydropurine-2,6-dione is sourced from PubChem (CID 42427324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).