1,3-dimethyl-7-[[4-(morpholin-4-ylmethyl)-1,3-dioxolan-2-yl]methyl]purine-2,6-dione

C16H23N5O5 — CID 3061950

IUPAC1,3-dimethyl-7-[[4-(morpholin-4-ylmethyl)-1,3-dioxolan-2-yl]methyl]purine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CC2OCC(CN3CCOCC3)O2)n(C)c1=O
InChIInChI=1S/C16H23N5O5/c1-18-14-13(15(22)19(2)16(18)23)21(10-17-14)8-12-25-9-11(26-12)7-20-3-5-24-6-4-20/h10-12H,3-9H2,1-2H3
InChIKeyPASPNMNFZXXSGT-UHFFFAOYSA-N
MW365.39 g/mol
LogP-1.49
Rot. Bonds4

About 1,3-dimethyl-7-[[4-(morpholin-4-ylmethyl)-1,3-dioxolan-2-yl]methyl]purine-2,6-dione

1,3-dimethyl-7-[[4-(morpholin-4-ylmethyl)-1,3-dioxolan-2-yl]methyl]purine-2,6-dione (PubChem CID 3061950) has the molecular formula C16H23N5O5 and a molecular weight of 365.39 g/mol. Its IUPAC name is 1,3-dimethyl-7-[[4-(morpholin-4-ylmethyl)-1,3-dioxolan-2-yl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-[[4-(morpholin-4-ylmethyl)-1,3-dioxolan-2-yl]methyl]purine-2,6-dione
PubChem CID3061950
Molecular FormulaC16H23N5O5
Molecular Weight365.39 g/mol
Exact Mass365.17
IUPAC Name1,3-dimethyl-7-[[4-(morpholin-4-ylmethyl)-1,3-dioxolan-2-yl]methyl]purine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CC2OCC(CN3CCOCC3)O2)n(C)c1=O
InChIInChI=1S/C16H23N5O5/c1-18-14-13(15(22)19(2)16(18)23)21(10-17-14)8-12-25-9-11(26-12)7-20-3-5-24-6-4-20/h10-12H,3-9H2,1-2H3
InChIKeyPASPNMNFZXXSGT-UHFFFAOYSA-N
XLogP-1.49
TPSA92.75 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 5-1.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 1,3-dimethyl-7-[[4-(morpholin-4-ylmethyl)-1,3-dioxolan-2-yl]methyl]purine-2,6-dione with MolForge

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Related Compounds

1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione
CID 736564
1,3-dimethyl-7-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)purine-2,6-dione
CID 560178
acetic acid;7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione
CID 139072099
1,3-dimethyl-7-(oxan-2-ylmethyl)purine-2,6-dione
CID 18775675
1,3-dimethyl-8-morpholin-4-yl-7-[[(2S)-oxiran-2-yl]methyl]purine-2,6-dione
CID 6933227
(2R)-2-acetamido-3-sulfanylpropanoic acid;7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione
CID 71548177
1,3-dimethyl-7-[(4-methylpiperidin-1-yl)methyl]purine-2,6-dione
CID 936005
7-[2-(4-acetylpiperazin-1-yl)ethyl]-1,3-dimethylpurine-2,6-dione
CID 31310638
7-(aminomethyl)-1,3-dimethylpurine-2,6-dione
CID 22105142
ethane;7-ethyl-1,3-dimethylpurine-2,6-dione
CID 145188731
1,3-dimethyl-7-(3-piperidin-1-ylpropyl)purine-2,6-dione
CID 110175958
1,3-dimethyl-7-[(4-phenylpiperidin-1-yl)methyl]purine-2,6-dione
CID 58493577

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[[4-(morpholin-4-ylmethyl)-1,3-dioxolan-2-yl]methyl]purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-[[4-(morpholin-4-ylmethyl)-1,3-dioxolan-2-yl]methyl]purine-2,6-dione (CID 3061950) is 1,3-dimethyl-7-[[4-(morpholin-4-ylmethyl)-1,3-dioxolan-2-yl]methyl]purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-[[4-(morpholin-4-ylmethyl)-1,3-dioxolan-2-yl]methyl]purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-[[4-(morpholin-4-ylmethyl)-1,3-dioxolan-2-yl]methyl]purine-2,6-dione is Cn1c(=O)c2c(ncn2CC2OCC(CN3CCOCC3)O2)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-7-[[4-(morpholin-4-ylmethyl)-1,3-dioxolan-2-yl]methyl]purine-2,6-dione?
The InChIKey is PASPNMNFZXXSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O5/c1-18-14-13(15(22)19(2)16(18)23)21(10-17-14)8-12-25-9-11(26-12)7-20-3-5-24-6-4-20/h10-12H,3-9H2,1-2H3.
What are the key properties of 1,3-dimethyl-7-[[4-(morpholin-4-ylmethyl)-1,3-dioxolan-2-yl]methyl]purine-2,6-dione?
1,3-dimethyl-7-[[4-(morpholin-4-ylmethyl)-1,3-dioxolan-2-yl]methyl]purine-2,6-dione has a molecular weight of 365.39 g/mol, XLogP of -1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[[4-(morpholin-4-ylmethyl)-1,3-dioxolan-2-yl]methyl]purine-2,6-dione is sourced from PubChem (CID 3061950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).