N-[2-[[10-[(3S)-3,5-dihydroxypentyl]-7-methyl-2,4-dioxobenzo[g]pteridin-8-yl]amino]ethyl]formamide

C19H24N6O5 — CID 143941639

IUPACN-[2-[[10-[(3S)-3,5-dihydroxypentyl]-7-methyl-2,4-dioxobenzo[g]pteridin-8-yl]amino]ethyl]formamide
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC[C@H](O)CCO)c2cc1NCCNC=O
InChIInChI=1S/C19H24N6O5/c1-11-8-14-15(9-13(11)21-5-4-20-10-27)25(6-2-12(28)3-7-26)17-16(22-14)18(29)24-19(30)23-17/h8-10,12,21,26,28H,2-7H2,1H3,(H,20,27)(H,24,29,30)/t12-/m0/s1
InChIKeyDRSOOXKYZMPSNI-LBPRGKRZSA-N
MW416.44 g/mol
LogP-0.82
Rot. Bonds10

About N-[2-[[10-[(3S)-3,5-dihydroxypentyl]-7-methyl-2,4-dioxobenzo[g]pteridin-8-yl]amino]ethyl]formamide

N-[2-[[10-[(3S)-3,5-dihydroxypentyl]-7-methyl-2,4-dioxobenzo[g]pteridin-8-yl]amino]ethyl]formamide (PubChem CID 143941639) has the molecular formula C19H24N6O5 and a molecular weight of 416.44 g/mol. Its IUPAC name is N-[2-[[10-[(3S)-3,5-dihydroxypentyl]-7-methyl-2,4-dioxobenzo[g]pteridin-8-yl]amino]ethyl]formamide.

Molecular Properties

Compound NameN-[2-[[10-[(3S)-3,5-dihydroxypentyl]-7-methyl-2,4-dioxobenzo[g]pteridin-8-yl]amino]ethyl]formamide
PubChem CID143941639
Molecular FormulaC19H24N6O5
Molecular Weight416.44 g/mol
Exact Mass416.18
IUPAC NameN-[2-[[10-[(3S)-3,5-dihydroxypentyl]-7-methyl-2,4-dioxobenzo[g]pteridin-8-yl]amino]ethyl]formamide
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC[C@H](O)CCO)c2cc1NCCNC=O
InChIInChI=1S/C19H24N6O5/c1-11-8-14-15(9-13(11)21-5-4-20-10-27)25(6-2-12(28)3-7-26)17-16(22-14)18(29)24-19(30)23-17/h8-10,12,21,26,28H,2-7H2,1H3,(H,20,27)(H,24,29,30)/t12-/m0/s1
InChIKeyDRSOOXKYZMPSNI-LBPRGKRZSA-N
XLogP-0.82
TPSA162.23 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 5-0.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

8-(2-hydroxyethylamino)-7-methyl-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4-dione
CID 91489119
tert-butyl N-[2-[[7-methyl-2,4-dioxo-10-(2,3,5-trihydroxypentyl)benzo[g]pteridin-8-yl]amino]ethyl]carbamate
CID 91495077
12-[(3S)-3,5-dihydroxypentyl]-8,9-dihydro-[1,4]benzodioxino[6,7-g]pteridine-2,4-dione;ethane
CID 144555632
8-chloro-10-[(3S)-3,5-dihydroxypentyl]benzo[g]pteridine-2,4-dione;ethane
CID 144555654
7-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-hydroxyheptanoic acid
CID 86663569
10-(2,5-dihydroxypentyl)-7,8-dimethylbenzo[g]pteridine-2,4-dione
CID 59115245
8-(cyclopentylamino)-7-methyl-10-(3,4,5-trihydroxypentyl)benzo[g]pteridine-2,4-dione
CID 91436234
7,8-dimethyl-10-[(2R)-2,4,5-trihydroxypentyl]benzo[g]pteridine-2,4-dione
CID 166944134
10-[2-(2-hydroxyethoxy)ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione
CID 89311042
calcium;7,8-dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione;hydride
CID 173150978
10-[3-hydroxy-2-(hydroxymethyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;methanediol
CID 161044136
10-[2-[4,4-dihydroxybutyl(methyl)amino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione
CID 91111076

Frequently Asked Questions

What is the IUPAC name of N-[2-[[10-[(3S)-3,5-dihydroxypentyl]-7-methyl-2,4-dioxobenzo[g]pteridin-8-yl]amino]ethyl]formamide?
The IUPAC name of N-[2-[[10-[(3S)-3,5-dihydroxypentyl]-7-methyl-2,4-dioxobenzo[g]pteridin-8-yl]amino]ethyl]formamide (CID 143941639) is N-[2-[[10-[(3S)-3,5-dihydroxypentyl]-7-methyl-2,4-dioxobenzo[g]pteridin-8-yl]amino]ethyl]formamide.
What is the SMILES notation for N-[2-[[10-[(3S)-3,5-dihydroxypentyl]-7-methyl-2,4-dioxobenzo[g]pteridin-8-yl]amino]ethyl]formamide?
The canonical SMILES for N-[2-[[10-[(3S)-3,5-dihydroxypentyl]-7-methyl-2,4-dioxobenzo[g]pteridin-8-yl]amino]ethyl]formamide is Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC[C@H](O)CCO)c2cc1NCCNC=O.
What is the InChIKey of N-[2-[[10-[(3S)-3,5-dihydroxypentyl]-7-methyl-2,4-dioxobenzo[g]pteridin-8-yl]amino]ethyl]formamide?
The InChIKey is DRSOOXKYZMPSNI-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H24N6O5/c1-11-8-14-15(9-13(11)21-5-4-20-10-27)25(6-2-12(28)3-7-26)17-16(22-14)18(29)24-19(30)23-17/h8-10,12,21,26,28H,2-7H2,1H3,(H,20,27)(H,24,29,30)/t12-/m0/s1.
What are the key properties of N-[2-[[10-[(3S)-3,5-dihydroxypentyl]-7-methyl-2,4-dioxobenzo[g]pteridin-8-yl]amino]ethyl]formamide?
N-[2-[[10-[(3S)-3,5-dihydroxypentyl]-7-methyl-2,4-dioxobenzo[g]pteridin-8-yl]amino]ethyl]formamide has a molecular weight of 416.44 g/mol, XLogP of -0.82, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[10-[(3S)-3,5-dihydroxypentyl]-7-methyl-2,4-dioxobenzo[g]pteridin-8-yl]amino]ethyl]formamide is sourced from PubChem (CID 143941639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).