1,3-dimethyl-7-[(4-nitrophenyl)methyl]-8-[[(2S)-oxolan-2-yl]methylamino]purine-2,6-dione

C19H22N6O5 — CID 41065506

IUPAC1,3-dimethyl-7-[(4-nitrophenyl)methyl]-8-[[(2S)-oxolan-2-yl]methylamino]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(NC[C@@H]3CCCO3)n2Cc2ccc([N+](=O)[O-])cc2)n(C)c1=O
InChIInChI=1S/C19H22N6O5/c1-22-16-15(17(26)23(2)19(22)27)24(11-12-5-7-13(8-6-12)25(28)29)18(21-16)20-10-14-4-3-9-30-14/h5-8,14H,3-4,9-11H2,1-2H3,(H,20,21)/t14-/m0/s1
InChIKeyQXZCERQCTYQDJK-AWEZNQCLSA-N
MW414.42 g/mol
LogP0.98
Rot. Bonds6

About 1,3-dimethyl-7-[(4-nitrophenyl)methyl]-8-[[(2S)-oxolan-2-yl]methylamino]purine-2,6-dione

1,3-dimethyl-7-[(4-nitrophenyl)methyl]-8-[[(2S)-oxolan-2-yl]methylamino]purine-2,6-dione (PubChem CID 41065506) has the molecular formula C19H22N6O5 and a molecular weight of 414.42 g/mol. Its IUPAC name is 1,3-dimethyl-7-[(4-nitrophenyl)methyl]-8-[[(2S)-oxolan-2-yl]methylamino]purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-[(4-nitrophenyl)methyl]-8-[[(2S)-oxolan-2-yl]methylamino]purine-2,6-dione
PubChem CID41065506
Molecular FormulaC19H22N6O5
Molecular Weight414.42 g/mol
Exact Mass414.17
IUPAC Name1,3-dimethyl-7-[(4-nitrophenyl)methyl]-8-[[(2S)-oxolan-2-yl]methylamino]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(NC[C@@H]3CCCO3)n2Cc2ccc([N+](=O)[O-])cc2)n(C)c1=O
InChIInChI=1S/C19H22N6O5/c1-22-16-15(17(26)23(2)19(22)27)24(11-12-5-7-13(8-6-12)25(28)29)18(21-16)20-10-14-4-3-9-30-14/h5-8,14H,3-4,9-11H2,1-2H3,(H,20,21)/t14-/m0/s1
InChIKeyQXZCERQCTYQDJK-AWEZNQCLSA-N
XLogP0.98
TPSA126.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethyl-7-[(4-nitrophenyl)methyl]-8-(oxolan-2-ylmethylamino)purine-2,6-dione
CID 4889302
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[[(2R)-oxolan-2-yl]methylamino]purine-2,6-dione
CID 1077752
2-[1,3-dimethyl-7-(4-nitrophenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 42150333
8-(4-tert-butylphenoxy)-1,3-dimethyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione
CID 5181343
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione
CID 1107290
1,3-dimethyl-8-(3-methylbutylamino)-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 4979732
8-(cycloheptylamino)-7-[(4-hydroxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 11502157
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(3-methylbutylamino)purine-2,6-dione
CID 3755457
N-[2-[[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]cyclobutanecarboxamide
CID 43814402
8-[(4-chlorophenyl)methylamino]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 4874740
2-[[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethylazanium
CID 7005213
N-[2-[[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]cyclobutanecarboxamide
CID 43814386

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[(4-nitrophenyl)methyl]-8-[[(2S)-oxolan-2-yl]methylamino]purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-[(4-nitrophenyl)methyl]-8-[[(2S)-oxolan-2-yl]methylamino]purine-2,6-dione (CID 41065506) is 1,3-dimethyl-7-[(4-nitrophenyl)methyl]-8-[[(2S)-oxolan-2-yl]methylamino]purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-[(4-nitrophenyl)methyl]-8-[[(2S)-oxolan-2-yl]methylamino]purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-[(4-nitrophenyl)methyl]-8-[[(2S)-oxolan-2-yl]methylamino]purine-2,6-dione is Cn1c(=O)c2c(nc(NC[C@@H]3CCCO3)n2Cc2ccc([N+](=O)[O-])cc2)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-7-[(4-nitrophenyl)methyl]-8-[[(2S)-oxolan-2-yl]methylamino]purine-2,6-dione?
The InChIKey is QXZCERQCTYQDJK-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H22N6O5/c1-22-16-15(17(26)23(2)19(22)27)24(11-12-5-7-13(8-6-12)25(28)29)18(21-16)20-10-14-4-3-9-30-14/h5-8,14H,3-4,9-11H2,1-2H3,(H,20,21)/t14-/m0/s1.
What are the key properties of 1,3-dimethyl-7-[(4-nitrophenyl)methyl]-8-[[(2S)-oxolan-2-yl]methylamino]purine-2,6-dione?
1,3-dimethyl-7-[(4-nitrophenyl)methyl]-8-[[(2S)-oxolan-2-yl]methylamino]purine-2,6-dione has a molecular weight of 414.42 g/mol, XLogP of 0.98, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[(4-nitrophenyl)methyl]-8-[[(2S)-oxolan-2-yl]methylamino]purine-2,6-dione is sourced from PubChem (CID 41065506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).