8-[(2R,4S,5R)-4-hydroxy-5-[1-hydroxy-2-(4-methylphenyl)-2-oxoethyl]-4-(4-methylbenzoyl)oxolan-2-yl]-6-methyl-2-methylsulfanyl-4-[2-(4-nitrophenyl)ethoxy]pteridin-7-one

C37H35N5O9S — CID 67727506

IUPAC8-[(2R,4S,5R)-4-hydroxy-5-[1-hydroxy-2-(4-methylphenyl)-2-oxoethyl]-4-(4-methylbenzoyl)oxolan-2-yl]-6-methyl-2-methylsulfanyl-4-[2-(4-nitrophenyl)ethoxy]pteridin-7-one
SMILESCSc1nc(OCCc2ccc([N+](=O)[O-])cc2)c2nc(C)c(=O)n([C@H]3C[C@@](O)(C(=O)c4ccc(C)cc4)[C@@H](C(O)C(=O)c4ccc(C)cc4)O3)c2n1
InChIInChI=1S/C37H35N5O9S/c1-20-5-11-24(12-6-20)29(43)30(44)32-37(47,31(45)25-13-7-21(2)8-14-25)19-27(51-32)41-33-28(38-22(3)35(41)46)34(40-36(39-33)52-4)50-18-17-23-9-15-26(16-10-23)42(48)49/h5-16,27,30,32,44,47H,17-19H2,1-4H3/t27-,30?,32-,37-/m1/s1
InChIKeySUAUJBIUGGZTMX-RWWMNQOVSA-N
MW725.78 g/mol
LogP4.51
Rot. Bonds12

About 8-[(2R,4S,5R)-4-hydroxy-5-[1-hydroxy-2-(4-methylphenyl)-2-oxoethyl]-4-(4-methylbenzoyl)oxolan-2-yl]-6-methyl-2-methylsulfanyl-4-[2-(4-nitrophenyl)ethoxy]pteridin-7-one

8-[(2R,4S,5R)-4-hydroxy-5-[1-hydroxy-2-(4-methylphenyl)-2-oxoethyl]-4-(4-methylbenzoyl)oxolan-2-yl]-6-methyl-2-methylsulfanyl-4-[2-(4-nitrophenyl)ethoxy]pteridin-7-one (PubChem CID 67727506) has the molecular formula C37H35N5O9S and a molecular weight of 725.78 g/mol. Its IUPAC name is 8-[(2R,4S,5R)-4-hydroxy-5-[1-hydroxy-2-(4-methylphenyl)-2-oxoethyl]-4-(4-methylbenzoyl)oxolan-2-yl]-6-methyl-2-methylsulfanyl-4-[2-(4-nitrophenyl)ethoxy]pteridin-7-one.

Molecular Properties

Compound Name8-[(2R,4S,5R)-4-hydroxy-5-[1-hydroxy-2-(4-methylphenyl)-2-oxoethyl]-4-(4-methylbenzoyl)oxolan-2-yl]-6-methyl-2-methylsulfanyl-4-[2-(4-nitrophenyl)ethoxy]pteridin-7-one
PubChem CID67727506
Molecular FormulaC37H35N5O9S
Molecular Weight725.78 g/mol
Exact Mass725.22
IUPAC Name8-[(2R,4S,5R)-4-hydroxy-5-[1-hydroxy-2-(4-methylphenyl)-2-oxoethyl]-4-(4-methylbenzoyl)oxolan-2-yl]-6-methyl-2-methylsulfanyl-4-[2-(4-nitrophenyl)ethoxy]pteridin-7-one
SMILESCSc1nc(OCCc2ccc([N+](=O)[O-])cc2)c2nc(C)c(=O)n([C@H]3C[C@@](O)(C(=O)c4ccc(C)cc4)[C@@H](C(O)C(=O)c4ccc(C)cc4)O3)c2n1
InChIInChI=1S/C37H35N5O9S/c1-20-5-11-24(12-6-20)29(43)30(44)32-37(47,31(45)25-13-7-21(2)8-14-25)19-27(51-32)41-33-28(38-22(3)35(41)46)34(40-36(39-33)52-4)50-18-17-23-9-15-26(16-10-23)42(48)49/h5-16,27,30,32,44,47H,17-19H2,1-4H3/t27-,30?,32-,37-/m1/s1
InChIKeySUAUJBIUGGZTMX-RWWMNQOVSA-N
XLogP4.51
TPSA196.87 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.78
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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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Frequently Asked Questions

What is the IUPAC name of 8-[(2R,4S,5R)-4-hydroxy-5-[1-hydroxy-2-(4-methylphenyl)-2-oxoethyl]-4-(4-methylbenzoyl)oxolan-2-yl]-6-methyl-2-methylsulfanyl-4-[2-(4-nitrophenyl)ethoxy]pteridin-7-one?
The IUPAC name of 8-[(2R,4S,5R)-4-hydroxy-5-[1-hydroxy-2-(4-methylphenyl)-2-oxoethyl]-4-(4-methylbenzoyl)oxolan-2-yl]-6-methyl-2-methylsulfanyl-4-[2-(4-nitrophenyl)ethoxy]pteridin-7-one (CID 67727506) is 8-[(2R,4S,5R)-4-hydroxy-5-[1-hydroxy-2-(4-methylphenyl)-2-oxoethyl]-4-(4-methylbenzoyl)oxolan-2-yl]-6-methyl-2-methylsulfanyl-4-[2-(4-nitrophenyl)ethoxy]pteridin-7-one.
What is the SMILES notation for 8-[(2R,4S,5R)-4-hydroxy-5-[1-hydroxy-2-(4-methylphenyl)-2-oxoethyl]-4-(4-methylbenzoyl)oxolan-2-yl]-6-methyl-2-methylsulfanyl-4-[2-(4-nitrophenyl)ethoxy]pteridin-7-one?
The canonical SMILES for 8-[(2R,4S,5R)-4-hydroxy-5-[1-hydroxy-2-(4-methylphenyl)-2-oxoethyl]-4-(4-methylbenzoyl)oxolan-2-yl]-6-methyl-2-methylsulfanyl-4-[2-(4-nitrophenyl)ethoxy]pteridin-7-one is CSc1nc(OCCc2ccc([N+](=O)[O-])cc2)c2nc(C)c(=O)n([C@H]3C[C@@](O)(C(=O)c4ccc(C)cc4)[C@@H](C(O)C(=O)c4ccc(C)cc4)O3)c2n1.
What is the InChIKey of 8-[(2R,4S,5R)-4-hydroxy-5-[1-hydroxy-2-(4-methylphenyl)-2-oxoethyl]-4-(4-methylbenzoyl)oxolan-2-yl]-6-methyl-2-methylsulfanyl-4-[2-(4-nitrophenyl)ethoxy]pteridin-7-one?
The InChIKey is SUAUJBIUGGZTMX-RWWMNQOVSA-N. The full InChI is InChI=1S/C37H35N5O9S/c1-20-5-11-24(12-6-20)29(43)30(44)32-37(47,31(45)25-13-7-21(2)8-14-25)19-27(51-32)41-33-28(38-22(3)35(41)46)34(40-36(39-33)52-4)50-18-17-23-9-15-26(16-10-23)42(48)49/h5-16,27,30,32,44,47H,17-19H2,1-4H3/t27-,30?,32-,37-/m1/s1.
What are the key properties of 8-[(2R,4S,5R)-4-hydroxy-5-[1-hydroxy-2-(4-methylphenyl)-2-oxoethyl]-4-(4-methylbenzoyl)oxolan-2-yl]-6-methyl-2-methylsulfanyl-4-[2-(4-nitrophenyl)ethoxy]pteridin-7-one?
8-[(2R,4S,5R)-4-hydroxy-5-[1-hydroxy-2-(4-methylphenyl)-2-oxoethyl]-4-(4-methylbenzoyl)oxolan-2-yl]-6-methyl-2-methylsulfanyl-4-[2-(4-nitrophenyl)ethoxy]pteridin-7-one has a molecular weight of 725.78 g/mol, XLogP of 4.51, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2R,4S,5R)-4-hydroxy-5-[1-hydroxy-2-(4-methylphenyl)-2-oxoethyl]-4-(4-methylbenzoyl)oxolan-2-yl]-6-methyl-2-methylsulfanyl-4-[2-(4-nitrophenyl)ethoxy]pteridin-7-one is sourced from PubChem (CID 67727506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).