7-[(2S)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]-1,3-dimethylpurine-2,6-dione

C20H24N4O4 — CID 25371742

IUPAC7-[(2S)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2C[C@H](O)CO[C@H]2CCCc3ccccc32)n(C)c1=O
InChIInChI=1S/C20H24N4O4/c1-22-18-17(19(26)23(2)20(22)27)24(12-21-18)10-14(25)11-28-16-9-5-7-13-6-3-4-8-15(13)16/h3-4,6,8,12,14,16,25H,5,7,9-11H2,1-2H3/t14-,16-/m0/s1
InChIKeyCVXKXDSVUNURPG-HOCLYGCPSA-N
MW384.44 g/mol
LogP0.89
Rot. Bonds5

About 7-[(2S)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]-1,3-dimethylpurine-2,6-dione

7-[(2S)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 25371742) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is 7-[(2S)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2S)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]-1,3-dimethylpurine-2,6-dione
PubChem CID25371742
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Name7-[(2S)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2C[C@H](O)CO[C@H]2CCCc3ccccc32)n(C)c1=O
InChIInChI=1S/C20H24N4O4/c1-22-18-17(19(26)23(2)20(22)27)24(12-21-18)10-14(25)11-28-16-9-5-7-13-6-3-4-8-15(13)16/h3-4,6,8,12,14,16,25H,5,7,9-11H2,1-2H3/t14-,16-/m0/s1
InChIKeyCVXKXDSVUNURPG-HOCLYGCPSA-N
XLogP0.89
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-[(2S)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]-1,3-dimethylpurine-2,6-dione with MolForge

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Related Compounds

7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione
CID 6924084
1-(2-methylimidazol-1-yl)-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propan-2-ol
CID 75432626
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 3854113
(2S)-1-(4-methylpiperazin-1-yl)-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol
CID 2121484
7-(2-hydroxy-3-naphthalen-2-yloxypropyl)-1,3-dimethylpurine-2,6-dione
CID 51312655
[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 16525707
1-(4-propan-2-ylpiperazin-1-yl)-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propan-2-ol
CID 110887836
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 7024452
(2S)-1-(2-pyridin-4-ylimidazol-1-yl)-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol
CID 99774818
(2S)-1-[4-(2-methoxyethyl)piperazin-1-yl]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol
CID 95348112
N-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
CID 26065485
7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione;1,3,7-trimethylpurine-2,6-dione
CID 69348830

Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(2S)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]-1,3-dimethylpurine-2,6-dione (CID 25371742) is 7-[(2S)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(2S)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(2S)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(ncn2C[C@H](O)CO[C@H]2CCCc3ccccc32)n(C)c1=O.
What is the InChIKey of 7-[(2S)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is CVXKXDSVUNURPG-HOCLYGCPSA-N. The full InChI is InChI=1S/C20H24N4O4/c1-22-18-17(19(26)23(2)20(22)27)24(12-21-18)10-14(25)11-28-16-9-5-7-13-6-3-4-8-15(13)16/h3-4,6,8,12,14,16,25H,5,7,9-11H2,1-2H3/t14-,16-/m0/s1.
What are the key properties of 7-[(2S)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]-1,3-dimethylpurine-2,6-dione?
7-[(2S)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 384.44 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 25371742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).