(4R,5S)-1,3-dimethyl-8-(2-propan-2-ylidenehydrazinyl)-5,7-dihydro-4H-purine-2,6-dione

C10H16N6O2 — CID 1491857

IUPAC(4R,5S)-1,3-dimethyl-8-(2-propan-2-ylidenehydrazinyl)-5,7-dihydro-4H-purine-2,6-dione
SMILESCC(C)=NNC1=N[C@H]2[C@H](N1)C(=O)N(C)C(=O)N2C
InChIInChI=1S/C10H16N6O2/c1-5(2)13-14-9-11-6-7(12-9)15(3)10(18)16(4)8(6)17/h6-7H,1-4H3,(H2,11,12,14)/t6-,7+/m0/s1
InChIKeyASDZXRRIPZGMKF-NKWVEPMBSA-N
MW252.28 g/mol
LogP-0.85
Rot. Bonds1

About (4R,5S)-1,3-dimethyl-8-(2-propan-2-ylidenehydrazinyl)-5,7-dihydro-4H-purine-2,6-dione

(4R,5S)-1,3-dimethyl-8-(2-propan-2-ylidenehydrazinyl)-5,7-dihydro-4H-purine-2,6-dione (PubChem CID 1491857) has the molecular formula C10H16N6O2 and a molecular weight of 252.28 g/mol. Its IUPAC name is (4R,5S)-1,3-dimethyl-8-(2-propan-2-ylidenehydrazinyl)-5,7-dihydro-4H-purine-2,6-dione.

Molecular Properties

Compound Name(4R,5S)-1,3-dimethyl-8-(2-propan-2-ylidenehydrazinyl)-5,7-dihydro-4H-purine-2,6-dione
PubChem CID1491857
Molecular FormulaC10H16N6O2
Molecular Weight252.28 g/mol
Exact Mass252.13
IUPAC Name(4R,5S)-1,3-dimethyl-8-(2-propan-2-ylidenehydrazinyl)-5,7-dihydro-4H-purine-2,6-dione
SMILESCC(C)=NNC1=N[C@H]2[C@H](N1)C(=O)N(C)C(=O)N2C
InChIInChI=1S/C10H16N6O2/c1-5(2)13-14-9-11-6-7(12-9)15(3)10(18)16(4)8(6)17/h6-7H,1-4H3,(H2,11,12,14)/t6-,7+/m0/s1
InChIKeyASDZXRRIPZGMKF-NKWVEPMBSA-N
XLogP-0.85
TPSA89.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 5-0.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4R,5S)-1,3-dimethyl-8-(2-propan-2-ylidenehydrazinyl)-5,7-dihydro-4H-purine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

7-Tert-butyl-3,9-dimethyl-1,4,5a,9a-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione
CID 58244996
7-Ethyl-3,9-dimethyl-1,4,5a,9a-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione
CID 68345617
Ethane;3,7,9-trimethyl-1,4,5a,9a-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione
CID 143778550
Ethane;3,7,9-trimethyl-1,4,5a,9a-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione
CID 143778578
(4S,5R)-1,3-dimethyl-8-(2-propan-2-ylidenehydrazinyl)-5,7-dihydro-4H-purine-2,6-dione
CID 1491854
(4S,5S)-1,3-dimethyl-8-(2-propan-2-ylidenehydrazinyl)-5,7-dihydro-4H-purine-2,6-dione
CID 1491855
(4R,5R)-1,3-dimethyl-8-(2-propan-2-ylidenehydrazinyl)-5,7-dihydro-4H-purine-2,6-dione
CID 1491856
1,3-dimethyl-8-(2-propan-2-ylidenehydrazinyl)-5,7-dihydro-4H-purine-2,6-dione
CID 4137411
8-amino-1,3-dipropyl-5,7-dihydro-4H-purine-2,6-dione
CID 10467447
3-Methyl-7-(3-methylbutyl)-8-(2-propan-2-ylidenehydrazinyl)-4,5-dihydropurine-2,6-dione
CID 45022527
8-[(2Z)-2-butan-2-ylidenehydrazinyl]-7-hexadecyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 45045930
1-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-ethylpiperazine-2-carboxamide
CID 65817606

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-1,3-dimethyl-8-(2-propan-2-ylidenehydrazinyl)-5,7-dihydro-4H-purine-2,6-dione?
The IUPAC name of (4R,5S)-1,3-dimethyl-8-(2-propan-2-ylidenehydrazinyl)-5,7-dihydro-4H-purine-2,6-dione (CID 1491857) is (4R,5S)-1,3-dimethyl-8-(2-propan-2-ylidenehydrazinyl)-5,7-dihydro-4H-purine-2,6-dione.
What is the SMILES notation for (4R,5S)-1,3-dimethyl-8-(2-propan-2-ylidenehydrazinyl)-5,7-dihydro-4H-purine-2,6-dione?
The canonical SMILES for (4R,5S)-1,3-dimethyl-8-(2-propan-2-ylidenehydrazinyl)-5,7-dihydro-4H-purine-2,6-dione is CC(C)=NNC1=N[C@H]2[C@H](N1)C(=O)N(C)C(=O)N2C.
What is the InChIKey of (4R,5S)-1,3-dimethyl-8-(2-propan-2-ylidenehydrazinyl)-5,7-dihydro-4H-purine-2,6-dione?
The InChIKey is ASDZXRRIPZGMKF-NKWVEPMBSA-N. The full InChI is InChI=1S/C10H16N6O2/c1-5(2)13-14-9-11-6-7(12-9)15(3)10(18)16(4)8(6)17/h6-7H,1-4H3,(H2,11,12,14)/t6-,7+/m0/s1.
What are the key properties of (4R,5S)-1,3-dimethyl-8-(2-propan-2-ylidenehydrazinyl)-5,7-dihydro-4H-purine-2,6-dione?
(4R,5S)-1,3-dimethyl-8-(2-propan-2-ylidenehydrazinyl)-5,7-dihydro-4H-purine-2,6-dione has a molecular weight of 252.28 g/mol, XLogP of -0.85, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-1,3-dimethyl-8-(2-propan-2-ylidenehydrazinyl)-5,7-dihydro-4H-purine-2,6-dione is sourced from PubChem (CID 1491857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).