tert-butyl N-[2-[[7-methyl-2,4-dioxo-10-(2,3,5-trihydroxypentyl)benzo[g]pteridin-8-yl]amino]ethyl]carbamate

C23H32N6O7 — CID 91495077

IUPACtert-butyl N-[2-[[7-methyl-2,4-dioxo-10-(2,3,5-trihydroxypentyl)benzo[g]pteridin-8-yl]amino]ethyl]carbamate
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)CCO)c2cc1NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C23H32N6O7/c1-12-9-14-15(10-13(12)24-6-7-25-22(35)36-23(2,3)4)29(11-17(32)16(31)5-8-30)19-18(26-14)20(33)28-21(34)27-19/h9-10,16-17,24,30-32H,5-8,11H2,1-4H3,(H,25,35)(H,28,33,34)
InChIKeyYEIPEDWPNOIKCI-UHFFFAOYSA-N
MW504.54 g/mol
LogP-0.07
Rot. Bonds9

About tert-butyl N-[2-[[7-methyl-2,4-dioxo-10-(2,3,5-trihydroxypentyl)benzo[g]pteridin-8-yl]amino]ethyl]carbamate

tert-butyl N-[2-[[7-methyl-2,4-dioxo-10-(2,3,5-trihydroxypentyl)benzo[g]pteridin-8-yl]amino]ethyl]carbamate (PubChem CID 91495077) has the molecular formula C23H32N6O7 and a molecular weight of 504.54 g/mol. Its IUPAC name is tert-butyl N-[2-[[7-methyl-2,4-dioxo-10-(2,3,5-trihydroxypentyl)benzo[g]pteridin-8-yl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[7-methyl-2,4-dioxo-10-(2,3,5-trihydroxypentyl)benzo[g]pteridin-8-yl]amino]ethyl]carbamate
PubChem CID91495077
Molecular FormulaC23H32N6O7
Molecular Weight504.54 g/mol
Exact Mass504.23
IUPAC Nametert-butyl N-[2-[[7-methyl-2,4-dioxo-10-(2,3,5-trihydroxypentyl)benzo[g]pteridin-8-yl]amino]ethyl]carbamate
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)CCO)c2cc1NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C23H32N6O7/c1-12-9-14-15(10-13(12)24-6-7-25-22(35)36-23(2,3)4)29(11-17(32)16(31)5-8-30)19-18(26-14)20(33)28-21(34)27-19/h9-10,16-17,24,30-32H,5-8,11H2,1-4H3,(H,25,35)(H,28,33,34)
InChIKeyYEIPEDWPNOIKCI-UHFFFAOYSA-N
XLogP-0.07
TPSA191.69 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500504.54
LogP ≤ 5-0.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[7-methyl-2,4-dioxo-10-(2,3,5-trihydroxypentyl)benzo[g]pteridin-8-yl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[7-methyl-2,4-dioxo-10-(2,3,5-trihydroxypentyl)benzo[g]pteridin-8-yl]amino]ethyl]carbamate (CID 91495077) is tert-butyl N-[2-[[7-methyl-2,4-dioxo-10-(2,3,5-trihydroxypentyl)benzo[g]pteridin-8-yl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[7-methyl-2,4-dioxo-10-(2,3,5-trihydroxypentyl)benzo[g]pteridin-8-yl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[7-methyl-2,4-dioxo-10-(2,3,5-trihydroxypentyl)benzo[g]pteridin-8-yl]amino]ethyl]carbamate is Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)CCO)c2cc1NCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[7-methyl-2,4-dioxo-10-(2,3,5-trihydroxypentyl)benzo[g]pteridin-8-yl]amino]ethyl]carbamate?
The InChIKey is YEIPEDWPNOIKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O7/c1-12-9-14-15(10-13(12)24-6-7-25-22(35)36-23(2,3)4)29(11-17(32)16(31)5-8-30)19-18(26-14)20(33)28-21(34)27-19/h9-10,16-17,24,30-32H,5-8,11H2,1-4H3,(H,25,35)(H,28,33,34).
What are the key properties of tert-butyl N-[2-[[7-methyl-2,4-dioxo-10-(2,3,5-trihydroxypentyl)benzo[g]pteridin-8-yl]amino]ethyl]carbamate?
tert-butyl N-[2-[[7-methyl-2,4-dioxo-10-(2,3,5-trihydroxypentyl)benzo[g]pteridin-8-yl]amino]ethyl]carbamate has a molecular weight of 504.54 g/mol, XLogP of -0.07, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[7-methyl-2,4-dioxo-10-(2,3,5-trihydroxypentyl)benzo[g]pteridin-8-yl]amino]ethyl]carbamate is sourced from PubChem (CID 91495077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).