8-[[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]amino]-3,7-dimethylpurine-2,6-dione

C13H20N6O3 — CID 122559941

IUPAC8-[[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]amino]-3,7-dimethylpurine-2,6-dione
SMILESCO[C@H]1CN(C)C[C@@H]1Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C
InChIInChI=1S/C13H20N6O3/c1-17-5-7(8(6-17)22-4)14-12-15-10-9(18(12)2)11(20)16-13(21)19(10)3/h7-8H,5-6H2,1-4H3,(H,14,15)(H,16,20,21)/t7-,8-/m0/s1
InChIKeyLGRZLCNBZGZZCY-YUMQZZPRSA-N
MW308.34 g/mol
LogP-1.30
Rot. Bonds3

About 8-[[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]amino]-3,7-dimethylpurine-2,6-dione

8-[[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]amino]-3,7-dimethylpurine-2,6-dione (PubChem CID 122559941) has the molecular formula C13H20N6O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is 8-[[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]amino]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]amino]-3,7-dimethylpurine-2,6-dione
PubChem CID122559941
Molecular FormulaC13H20N6O3
Molecular Weight308.34 g/mol
Exact Mass308.16
IUPAC Name8-[[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]amino]-3,7-dimethylpurine-2,6-dione
SMILESCO[C@H]1CN(C)C[C@@H]1Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C
InChIInChI=1S/C13H20N6O3/c1-17-5-7(8(6-17)22-4)14-12-15-10-9(18(12)2)11(20)16-13(21)19(10)3/h7-8H,5-6H2,1-4H3,(H,14,15)(H,16,20,21)/t7-,8-/m0/s1
InChIKeyLGRZLCNBZGZZCY-YUMQZZPRSA-N
XLogP-1.30
TPSA97.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 5-1.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-[[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]amino]-3,7-dimethylpurine-2,6-dione with MolForge

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Related Compounds

8-[[(1R,2S)-2-(aminomethyl)cyclopentyl]amino]-3,7-dimethylpurine-2,6-dione
CID 154864923
3,7-dimethyl-8-[[(6R)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]purine-2,6-dione
CID 95313494
8-[(1-acetylpiperidin-3-yl)amino]-3,7-dimethylpurine-2,6-dione
CID 122566965
3,7-dimethyl-8-[[(3R)-1-phenylpyrrolidin-3-yl]amino]purine-2,6-dione
CID 97075217
8-(2,3-dihydro-1-benzofuran-3-ylamino)-3,7-dimethylpurine-2,6-dione
CID 146131202
2-[(3,7-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid
CID 5136088
8-anilino-3,7-dimethylpurine-2,6-dione;hydrochloride
CID 166190002
7-(2-methoxyethyl)-3-methyl-8-(methylamino)purine-2,6-dione
CID 652075
8-[[2-hydroxy-3-(2-oxopyrrolidin-1-yl)propyl]amino]-3,7-dimethylpurine-2,6-dione
CID 56799940
8-(benzylamino)-3,7-dimethylpurine-2,6-dione
CID 677712
8-hydrazinyl-7-(2-methoxyethyl)-3-methylpurine-2,6-dione
CID 3123512
(7S)-4,7-dimethyl-7,8-dihydropurino[8,7-b][1,3]oxazole-1,3-dione
CID 840604

Frequently Asked Questions

What is the IUPAC name of 8-[[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]amino]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 8-[[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]amino]-3,7-dimethylpurine-2,6-dione (CID 122559941) is 8-[[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]amino]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-[[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]amino]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 8-[[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]amino]-3,7-dimethylpurine-2,6-dione is CO[C@H]1CN(C)C[C@@H]1Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C.
What is the InChIKey of 8-[[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]amino]-3,7-dimethylpurine-2,6-dione?
The InChIKey is LGRZLCNBZGZZCY-YUMQZZPRSA-N. The full InChI is InChI=1S/C13H20N6O3/c1-17-5-7(8(6-17)22-4)14-12-15-10-9(18(12)2)11(20)16-13(21)19(10)3/h7-8H,5-6H2,1-4H3,(H,14,15)(H,16,20,21)/t7-,8-/m0/s1.
What are the key properties of 8-[[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]amino]-3,7-dimethylpurine-2,6-dione?
8-[[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]amino]-3,7-dimethylpurine-2,6-dione has a molecular weight of 308.34 g/mol, XLogP of -1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]amino]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 122559941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).