(2S,3R,4R)-5-[8-formyl-7-methyl-2,4-dioxo-5-(3-oxo-3-phenylpropyl)-1H-benzo[g]pteridin-10-yl]-2,3,4-trihydroxypentan-1-olate

C26H27N4O8- — CID 101137379

IUPAC(2S,3R,4R)-5-[8-formyl-7-methyl-2,4-dioxo-5-(3-oxo-3-phenylpropyl)-1H-benzo[g]pteridin-10-yl]-2,3,4-trihydroxypentan-1-olate
SMILESCc1cc2c(cc1C=O)N(C[C@@H](O)[C@@H](O)[C@@H](O)C[O-])c1[nH]c(=O)[nH]c(=O)c1N2CCC(=O)c1ccccc1
InChIInChI=1S/C26H27N4O8/c1-14-9-17-18(10-16(14)12-31)30(11-20(34)23(36)21(35)13-32)24-22(25(37)28-26(38)27-24)29(17)8-7-19(33)15-5-3-2-4-6-15/h2-6,9-10,12,20-21,23,34-36H,7-8,11,13H2,1H3,(H2,27,28,37,38)/q-1/t20-,21+,23-/m1/s1
InChIKeySGBZILWKORZOSR-FUPPJEDESA-N
MW523.52 g/mol
LogP-0.51
Rot. Bonds10

About (2S,3R,4R)-5-[8-formyl-7-methyl-2,4-dioxo-5-(3-oxo-3-phenylpropyl)-1H-benzo[g]pteridin-10-yl]-2,3,4-trihydroxypentan-1-olate

(2S,3R,4R)-5-[8-formyl-7-methyl-2,4-dioxo-5-(3-oxo-3-phenylpropyl)-1H-benzo[g]pteridin-10-yl]-2,3,4-trihydroxypentan-1-olate (PubChem CID 101137379) has the molecular formula C26H27N4O8- and a molecular weight of 523.52 g/mol. Its IUPAC name is (2S,3R,4R)-5-[8-formyl-7-methyl-2,4-dioxo-5-(3-oxo-3-phenylpropyl)-1H-benzo[g]pteridin-10-yl]-2,3,4-trihydroxypentan-1-olate.

Molecular Properties

Compound Name(2S,3R,4R)-5-[8-formyl-7-methyl-2,4-dioxo-5-(3-oxo-3-phenylpropyl)-1H-benzo[g]pteridin-10-yl]-2,3,4-trihydroxypentan-1-olate
PubChem CID101137379
Molecular FormulaC26H27N4O8-
Molecular Weight523.52 g/mol
Exact Mass523.18
IUPAC Name(2S,3R,4R)-5-[8-formyl-7-methyl-2,4-dioxo-5-(3-oxo-3-phenylpropyl)-1H-benzo[g]pteridin-10-yl]-2,3,4-trihydroxypentan-1-olate
SMILESCc1cc2c(cc1C=O)N(C[C@@H](O)[C@@H](O)[C@@H](O)C[O-])c1[nH]c(=O)[nH]c(=O)c1N2CCC(=O)c1ccccc1
InChIInChI=1S/C26H27N4O8/c1-14-9-17-18(10-16(14)12-31)30(11-20(34)23(36)21(35)13-32)24-22(25(37)28-26(38)27-24)29(17)8-7-19(33)15-5-3-2-4-6-15/h2-6,9-10,12,20-21,23,34-36H,7-8,11,13H2,1H3,(H2,27,28,37,38)/q-1/t20-,21+,23-/m1/s1
InChIKeySGBZILWKORZOSR-FUPPJEDESA-N
XLogP-0.51
TPSA190.09 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.52
LogP ≤ 5-0.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-5-[8-formyl-7-methyl-2,4-dioxo-5-(3-oxo-3-phenylpropyl)-1H-benzo[g]pteridin-10-yl]-2,3,4-trihydroxypentan-1-olate?
The IUPAC name of (2S,3R,4R)-5-[8-formyl-7-methyl-2,4-dioxo-5-(3-oxo-3-phenylpropyl)-1H-benzo[g]pteridin-10-yl]-2,3,4-trihydroxypentan-1-olate (CID 101137379) is (2S,3R,4R)-5-[8-formyl-7-methyl-2,4-dioxo-5-(3-oxo-3-phenylpropyl)-1H-benzo[g]pteridin-10-yl]-2,3,4-trihydroxypentan-1-olate.
What is the SMILES notation for (2S,3R,4R)-5-[8-formyl-7-methyl-2,4-dioxo-5-(3-oxo-3-phenylpropyl)-1H-benzo[g]pteridin-10-yl]-2,3,4-trihydroxypentan-1-olate?
The canonical SMILES for (2S,3R,4R)-5-[8-formyl-7-methyl-2,4-dioxo-5-(3-oxo-3-phenylpropyl)-1H-benzo[g]pteridin-10-yl]-2,3,4-trihydroxypentan-1-olate is Cc1cc2c(cc1C=O)N(C[C@@H](O)[C@@H](O)[C@@H](O)C[O-])c1[nH]c(=O)[nH]c(=O)c1N2CCC(=O)c1ccccc1.
What is the InChIKey of (2S,3R,4R)-5-[8-formyl-7-methyl-2,4-dioxo-5-(3-oxo-3-phenylpropyl)-1H-benzo[g]pteridin-10-yl]-2,3,4-trihydroxypentan-1-olate?
The InChIKey is SGBZILWKORZOSR-FUPPJEDESA-N. The full InChI is InChI=1S/C26H27N4O8/c1-14-9-17-18(10-16(14)12-31)30(11-20(34)23(36)21(35)13-32)24-22(25(37)28-26(38)27-24)29(17)8-7-19(33)15-5-3-2-4-6-15/h2-6,9-10,12,20-21,23,34-36H,7-8,11,13H2,1H3,(H2,27,28,37,38)/q-1/t20-,21+,23-/m1/s1.
What are the key properties of (2S,3R,4R)-5-[8-formyl-7-methyl-2,4-dioxo-5-(3-oxo-3-phenylpropyl)-1H-benzo[g]pteridin-10-yl]-2,3,4-trihydroxypentan-1-olate?
(2S,3R,4R)-5-[8-formyl-7-methyl-2,4-dioxo-5-(3-oxo-3-phenylpropyl)-1H-benzo[g]pteridin-10-yl]-2,3,4-trihydroxypentan-1-olate has a molecular weight of 523.52 g/mol, XLogP of -0.51, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-5-[8-formyl-7-methyl-2,4-dioxo-5-(3-oxo-3-phenylpropyl)-1H-benzo[g]pteridin-10-yl]-2,3,4-trihydroxypentan-1-olate is sourced from PubChem (CID 101137379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).