2-[[(4R,5S)-1,3-dimethyl-2,6-dioxo-5,7-dihydro-4H-purin-8-yl]sulfanyl]acetohydrazide

C9H14N6O3S — CID 27001486

IUPAC2-[[(4R,5S)-1,3-dimethyl-2,6-dioxo-5,7-dihydro-4H-purin-8-yl]sulfanyl]acetohydrazide
SMILESCN1C(=O)[C@H]2NC(SCC(=O)NN)=N[C@H]2N(C)C1=O
InChIInChI=1S/C9H14N6O3S/c1-14-6-5(7(17)15(2)9(14)18)11-8(12-6)19-3-4(16)13-10/h5-6H,3,10H2,1-2H3,(H,11,12)(H,13,16)/t5-,6-/m0/s1
InChIKeyDBGDARDPRZMVNA-WDSKDSINSA-N
MW286.32 g/mol
LogP-2.11
Rot. Bonds2

About 2-[[(4R,5S)-1,3-dimethyl-2,6-dioxo-5,7-dihydro-4H-purin-8-yl]sulfanyl]acetohydrazide

2-[[(4R,5S)-1,3-dimethyl-2,6-dioxo-5,7-dihydro-4H-purin-8-yl]sulfanyl]acetohydrazide (PubChem CID 27001486) has the molecular formula C9H14N6O3S and a molecular weight of 286.32 g/mol. Its IUPAC name is 2-[[(4R,5S)-1,3-dimethyl-2,6-dioxo-5,7-dihydro-4H-purin-8-yl]sulfanyl]acetohydrazide.

Molecular Properties

Compound Name2-[[(4R,5S)-1,3-dimethyl-2,6-dioxo-5,7-dihydro-4H-purin-8-yl]sulfanyl]acetohydrazide
PubChem CID27001486
Molecular FormulaC9H14N6O3S
Molecular Weight286.32 g/mol
Exact Mass286.08
IUPAC Name2-[[(4R,5S)-1,3-dimethyl-2,6-dioxo-5,7-dihydro-4H-purin-8-yl]sulfanyl]acetohydrazide
SMILESCN1C(=O)[C@H]2NC(SCC(=O)NN)=N[C@H]2N(C)C1=O
InChIInChI=1S/C9H14N6O3S/c1-14-6-5(7(17)15(2)9(14)18)11-8(12-6)19-3-4(16)13-10/h5-6H,3,10H2,1-2H3,(H,11,12)(H,13,16)/t5-,6-/m0/s1
InChIKeyDBGDARDPRZMVNA-WDSKDSINSA-N
XLogP-2.11
TPSA120.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 5-2.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4R,5S)-1,3-dimethyl-2,6-dioxo-5,7-dihydro-4H-purin-8-yl]sulfanyl]acetohydrazide?
The IUPAC name of 2-[[(4R,5S)-1,3-dimethyl-2,6-dioxo-5,7-dihydro-4H-purin-8-yl]sulfanyl]acetohydrazide (CID 27001486) is 2-[[(4R,5S)-1,3-dimethyl-2,6-dioxo-5,7-dihydro-4H-purin-8-yl]sulfanyl]acetohydrazide.
What is the SMILES notation for 2-[[(4R,5S)-1,3-dimethyl-2,6-dioxo-5,7-dihydro-4H-purin-8-yl]sulfanyl]acetohydrazide?
The canonical SMILES for 2-[[(4R,5S)-1,3-dimethyl-2,6-dioxo-5,7-dihydro-4H-purin-8-yl]sulfanyl]acetohydrazide is CN1C(=O)[C@H]2NC(SCC(=O)NN)=N[C@H]2N(C)C1=O.
What is the InChIKey of 2-[[(4R,5S)-1,3-dimethyl-2,6-dioxo-5,7-dihydro-4H-purin-8-yl]sulfanyl]acetohydrazide?
The InChIKey is DBGDARDPRZMVNA-WDSKDSINSA-N. The full InChI is InChI=1S/C9H14N6O3S/c1-14-6-5(7(17)15(2)9(14)18)11-8(12-6)19-3-4(16)13-10/h5-6H,3,10H2,1-2H3,(H,11,12)(H,13,16)/t5-,6-/m0/s1.
What are the key properties of 2-[[(4R,5S)-1,3-dimethyl-2,6-dioxo-5,7-dihydro-4H-purin-8-yl]sulfanyl]acetohydrazide?
2-[[(4R,5S)-1,3-dimethyl-2,6-dioxo-5,7-dihydro-4H-purin-8-yl]sulfanyl]acetohydrazide has a molecular weight of 286.32 g/mol, XLogP of -2.11, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4R,5S)-1,3-dimethyl-2,6-dioxo-5,7-dihydro-4H-purin-8-yl]sulfanyl]acetohydrazide is sourced from PubChem (CID 27001486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).