7-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-1H-pteridine-2,4-dione

C21H22Cl2N6O3 — CID 171473451

About 7-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-1H-pteridine-2,4-dione

7-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-1H-pteridine-2,4-dione (PubChem CID 171473451) has the molecular formula C21H22Cl2N6O3 and a molecular weight of 477.35 g/mol. Its IUPAC name is 7-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-1H-pteridine-2,4-dione.

Molecular Properties

• Compound Name: 7-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-1H-pteridine-2,4-dione
• PubChem CID: 171473451
• Molecular Formula: C21H22Cl2N6O3
• Molecular Weight: 477.35 g/mol
• Exact Mass: 476.11
• IUPAC Name: 7-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-1H-pteridine-2,4-dione
• SMILES: C[C@@H]1OCC2(CCN(c3cnc4c(=O)n(-c5cccc(Cl)c5Cl)c(=O)[nH]c4n3)CC2)[C@@H]1N
• InChI: InChI=1S/C21H22Cl2N6O3/c1-11-17(24)21(10-32-11)5-7-28(8-6-21)14-9-25-16-18(26-14)27-20(31)29(19(16)30)13-4-2-3-12(22)15(13)23/h2-4,9,11,17H,5-8,10,24H2,1H3,(H,26,27,31)/t11-,17+/m0/s1
• InChIKey: KPAJCFOJKSDMER-APPDUMDISA-N
• XLogP: 2.11
• TPSA: 119.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.35
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-1H-pteridine-2,4-dione?

The IUPAC name of 7-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-1H-pteridine-2,4-dione (CID 171473451) is 7-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-1H-pteridine-2,4-dione.

What is the SMILES notation for 7-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-1H-pteridine-2,4-dione?

The canonical SMILES for 7-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-1H-pteridine-2,4-dione is C[C@@H]1OCC2(CCN(c3cnc4c(=O)n(-c5cccc(Cl)c5Cl)c(=O)[nH]c4n3)CC2)[C@@H]1N.

What is the InChIKey of 7-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-1H-pteridine-2,4-dione?

The InChIKey is KPAJCFOJKSDMER-APPDUMDISA-N. The full InChI is InChI=1S/C21H22Cl2N6O3/c1-11-17(24)21(10-32-11)5-7-28(8-6-21)14-9-25-16-18(26-14)27-20(31)29(19(16)30)13-4-2-3-12(22)15(13)23/h2-4,9,11,17H,5-8,10,24H2,1H3,(H,26,27,31)/t11-,17+/m0/s1.

What are the key properties of 7-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-1H-pteridine-2,4-dione?

7-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-1H-pteridine-2,4-dione has a molecular weight of 477.35 g/mol, XLogP of 2.11, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-1H-pteridine-2,4-dione is sourced from PubChem (CID 171473451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).