10-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione

C19H23N5O3 — CID 88988607

IUPAC10-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCN3CCC[C@H]3CO)c2cc1C
InChIInChI=1S/C19H23N5O3/c1-11-8-14-15(9-12(11)2)24(7-6-23-5-3-4-13(23)10-25)17-16(20-14)18(26)22-19(27)21-17/h8-9,13,25H,3-7,10H2,1-2H3,(H,22,26,27)/t13-/m0/s1
InChIKeyXYWJECRPBWADEG-ZDUSSCGKSA-N
MW369.43 g/mol
LogP0.66
Rot. Bonds4

About 10-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione

10-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione (PubChem CID 88988607) has the molecular formula C19H23N5O3 and a molecular weight of 369.43 g/mol. Its IUPAC name is 10-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione.

Molecular Properties

Compound Name10-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione
PubChem CID88988607
Molecular FormulaC19H23N5O3
Molecular Weight369.43 g/mol
Exact Mass369.18
IUPAC Name10-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCN3CCC[C@H]3CO)c2cc1C
InChIInChI=1S/C19H23N5O3/c1-11-8-14-15(9-12(11)2)24(7-6-23-5-3-4-13(23)10-25)17-16(20-14)18(26)22-19(27)21-17/h8-9,13,25H,3-7,10H2,1-2H3,(H,22,26,27)/t13-/m0/s1
InChIKeyXYWJECRPBWADEG-ZDUSSCGKSA-N
XLogP0.66
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione?
The IUPAC name of 10-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione (CID 88988607) is 10-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione.
What is the SMILES notation for 10-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione?
The canonical SMILES for 10-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione is Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCN3CCC[C@H]3CO)c2cc1C.
What is the InChIKey of 10-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione?
The InChIKey is XYWJECRPBWADEG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H23N5O3/c1-11-8-14-15(9-12(11)2)24(7-6-23-5-3-4-13(23)10-25)17-16(20-14)18(26)22-19(27)21-17/h8-9,13,25H,3-7,10H2,1-2H3,(H,22,26,27)/t13-/m0/s1.
What are the key properties of 10-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione?
10-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione has a molecular weight of 369.43 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione is sourced from PubChem (CID 88988607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).