6-amino-9-benzyl-7-[methyl-[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]-8-oxopurine-2-sulfinic acid;propane

C27H40N6O6S — CID 175064340

IUPAC6-amino-9-benzyl-7-[methyl-[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]-8-oxopurine-2-sulfinic acid;propane
SMILESCC(C)C[C@@H](C(=O)OC(C)(C)C)N(C)C(=O)n1c(=O)n(Cc2ccccc2)c2nc(S(=O)O)nc(N)c21.CCC
InChIInChI=1S/C24H32N6O6S.C3H8/c1-14(2)12-16(20(31)36-24(3,4)5)28(6)22(32)30-17-18(25)26-21(37(34)35)27-19(17)29(23(30)33)13-15-10-8-7-9-11-15;1-3-2/h7-11,14,16H,12-13H2,1-6H3,(H,34,35)(H2,25,26,27);3H2,1-2H3/t16-;/m0./s1
InChIKeyLCZVERHNAJBJDP-NTISSMGPSA-N
MW576.72 g/mol
LogP3.88
Rot. Bonds7

About 6-amino-9-benzyl-7-[methyl-[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]-8-oxopurine-2-sulfinic acid;propane

6-amino-9-benzyl-7-[methyl-[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]-8-oxopurine-2-sulfinic acid;propane (PubChem CID 175064340) has the molecular formula C27H40N6O6S and a molecular weight of 576.72 g/mol. Its IUPAC name is 6-amino-9-benzyl-7-[methyl-[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]-8-oxopurine-2-sulfinic acid;propane.

Molecular Properties

Compound Name6-amino-9-benzyl-7-[methyl-[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]-8-oxopurine-2-sulfinic acid;propane
PubChem CID175064340
Molecular FormulaC27H40N6O6S
Molecular Weight576.72 g/mol
Exact Mass576.27
IUPAC Name6-amino-9-benzyl-7-[methyl-[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]-8-oxopurine-2-sulfinic acid;propane
SMILESCC(C)C[C@@H](C(=O)OC(C)(C)C)N(C)C(=O)n1c(=O)n(Cc2ccccc2)c2nc(S(=O)O)nc(N)c21.CCC
InChIInChI=1S/C24H32N6O6S.C3H8/c1-14(2)12-16(20(31)36-24(3,4)5)28(6)22(32)30-17-18(25)26-21(37(34)35)27-19(17)29(23(30)33)13-15-10-8-7-9-11-15;1-3-2/h7-11,14,16H,12-13H2,1-6H3,(H,34,35)(H2,25,26,27);3H2,1-2H3/t16-;/m0./s1
InChIKeyLCZVERHNAJBJDP-NTISSMGPSA-N
XLogP3.88
TPSA162.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.72
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 6-amino-9-benzyl-7-[methyl-[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]-8-oxopurine-2-sulfinic acid;propane with MolForge

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Related Compounds

ethyl 2-[[6-amino-9-benzyl-8-oxo-2-(propylsulfonimidoyl)purine-7-carbonyl]-methylamino]-4-methylpentanoate
CID 134326525
6-amino-9-benzyl-N-methyl-8-oxo-N-propan-2-yl-2-(propylsulfonimidoyl)purine-7-carboxamide
CID 134306058
6-amino-9-benzyl-N-methyl-8-oxo-N-propyl-2-(propylsulfonimidoyl)purine-7-carboxamide
CID 134308363
propan-2-yl (2S)-2-[[2-[6-amino-9-benzyl-8-oxo-2-(propylsulfonimidoyl)purin-7-yl]-2-oxoethyl]amino]-4-methylpentanoate
CID 151531325
6-amino-9-[(4-chlorophenyl)methyl]-N-ethyl-N-methyl-8-oxo-2-propylsulfonylpurine-7-carboxamide
CID 139399674
6-amino-N-ethyl-N-methyl-9-[(4-methylphenyl)methyl]-8-oxo-2-propylsulfonylpurine-7-carboxamide
CID 139391548
6-amino-9-benzyl-7-(3,3-difluoropyrrolidine-1-carbonyl)-2-(propylsulfonimidoyl)purin-8-one
CID 134326963
tert-butyl 2-methyl-3-phenylpropanoate;propane
CID 145135005
benzyl (2R)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate
CID 46176401
benzyl 2-[ethyl(methyl)amino]-4-methylpentanoate
CID 142105808
tert-butyl (2S)-2-[[(2S)-2-[(2-amino-2-methylpropanoyl)-methylamino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 175800813
benzyl (2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoate;methanol;(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoic acid
CID 159301489

Frequently Asked Questions

What is the IUPAC name of 6-amino-9-benzyl-7-[methyl-[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]-8-oxopurine-2-sulfinic acid;propane?
The IUPAC name of 6-amino-9-benzyl-7-[methyl-[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]-8-oxopurine-2-sulfinic acid;propane (CID 175064340) is 6-amino-9-benzyl-7-[methyl-[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]-8-oxopurine-2-sulfinic acid;propane.
What is the SMILES notation for 6-amino-9-benzyl-7-[methyl-[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]-8-oxopurine-2-sulfinic acid;propane?
The canonical SMILES for 6-amino-9-benzyl-7-[methyl-[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]-8-oxopurine-2-sulfinic acid;propane is CC(C)C[C@@H](C(=O)OC(C)(C)C)N(C)C(=O)n1c(=O)n(Cc2ccccc2)c2nc(S(=O)O)nc(N)c21.CCC.
What is the InChIKey of 6-amino-9-benzyl-7-[methyl-[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]-8-oxopurine-2-sulfinic acid;propane?
The InChIKey is LCZVERHNAJBJDP-NTISSMGPSA-N. The full InChI is InChI=1S/C24H32N6O6S.C3H8/c1-14(2)12-16(20(31)36-24(3,4)5)28(6)22(32)30-17-18(25)26-21(37(34)35)27-19(17)29(23(30)33)13-15-10-8-7-9-11-15;1-3-2/h7-11,14,16H,12-13H2,1-6H3,(H,34,35)(H2,25,26,27);3H2,1-2H3/t16-;/m0./s1.
What are the key properties of 6-amino-9-benzyl-7-[methyl-[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]-8-oxopurine-2-sulfinic acid;propane?
6-amino-9-benzyl-7-[methyl-[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]-8-oxopurine-2-sulfinic acid;propane has a molecular weight of 576.72 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-benzyl-7-[methyl-[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]-8-oxopurine-2-sulfinic acid;propane is sourced from PubChem (CID 175064340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).