(6S)-6-hydroxy-3,6,7,9-tetrahydro-1H-purine-2,8-dione

C5H6N4O3 — CID 138747922

IUPAC(6S)-6-hydroxy-3,6,7,9-tetrahydro-1H-purine-2,8-dione
SMILESO=C1Nc2[nH]c(=O)[nH]c2[C@H](O)N1
InChIInChI=1S/C5H6N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h3,10H,(H2,6,7,11)(H2,8,9,12)/t3-/m0/s1
InChIKeyCRVPZZWTYVGRLE-VKHMYHEASA-N
MW170.13 g/mol
LogP-1.17
Rot. Bonds

About (6S)-6-hydroxy-3,6,7,9-tetrahydro-1H-purine-2,8-dione

(6S)-6-hydroxy-3,6,7,9-tetrahydro-1H-purine-2,8-dione (PubChem CID 138747922) has the molecular formula C5H6N4O3 and a molecular weight of 170.13 g/mol. Its IUPAC name is (6S)-6-hydroxy-3,6,7,9-tetrahydro-1H-purine-2,8-dione.

Molecular Properties

Compound Name(6S)-6-hydroxy-3,6,7,9-tetrahydro-1H-purine-2,8-dione
PubChem CID138747922
Molecular FormulaC5H6N4O3
Molecular Weight170.13 g/mol
Exact Mass170.04
IUPAC Name(6S)-6-hydroxy-3,6,7,9-tetrahydro-1H-purine-2,8-dione
SMILESO=C1Nc2[nH]c(=O)[nH]c2[C@H](O)N1
InChIInChI=1S/C5H6N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h3,10H,(H2,6,7,11)(H2,8,9,12)/t3-/m0/s1
InChIKeyCRVPZZWTYVGRLE-VKHMYHEASA-N
XLogP-1.17
TPSA110.01 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.13
LogP ≤ 5-1.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-hydroxy-3,6,7,9-tetrahydro-1H-purine-2,8-dione?
The IUPAC name of (6S)-6-hydroxy-3,6,7,9-tetrahydro-1H-purine-2,8-dione (CID 138747922) is (6S)-6-hydroxy-3,6,7,9-tetrahydro-1H-purine-2,8-dione.
What is the SMILES notation for (6S)-6-hydroxy-3,6,7,9-tetrahydro-1H-purine-2,8-dione?
The canonical SMILES for (6S)-6-hydroxy-3,6,7,9-tetrahydro-1H-purine-2,8-dione is O=C1Nc2[nH]c(=O)[nH]c2[C@H](O)N1.
What is the InChIKey of (6S)-6-hydroxy-3,6,7,9-tetrahydro-1H-purine-2,8-dione?
The InChIKey is CRVPZZWTYVGRLE-VKHMYHEASA-N. The full InChI is InChI=1S/C5H6N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h3,10H,(H2,6,7,11)(H2,8,9,12)/t3-/m0/s1.
What are the key properties of (6S)-6-hydroxy-3,6,7,9-tetrahydro-1H-purine-2,8-dione?
(6S)-6-hydroxy-3,6,7,9-tetrahydro-1H-purine-2,8-dione has a molecular weight of 170.13 g/mol, XLogP of -1.17, 0 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-hydroxy-3,6,7,9-tetrahydro-1H-purine-2,8-dione is sourced from PubChem (CID 138747922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).