1,3-dimethyl-7-[[(2R,4S)-2'-oxospiro[1,3-dioxolane-2,3'-1H-indole]-4-yl]methyl]purine-2,6-dione

C18H17N5O5 — CID 92513753

IUPAC1,3-dimethyl-7-[[(2R,4S)-2'-oxospiro[1,3-dioxolane-2,3'-1H-indole]-4-yl]methyl]purine-2,6-dione
SMILESCn1c(=O)c2c(ncn2C[C@H]2CO[C@]3(O2)C(=O)Nc2ccccc23)n(C)c1=O
InChIInChI=1S/C18H17N5O5/c1-21-14-13(15(24)22(2)17(21)26)23(9-19-14)7-10-8-27-18(28-10)11-5-3-4-6-12(11)20-16(18)25/h3-6,9-10H,7-8H2,1-2H3,(H,20,25)/t10-,18+/m0/s1
InChIKeyUBQGVRVOEIKRMK-XTZNXHDOSA-N
MW383.36 g/mol
LogP-0.35
Rot. Bonds2

About 1,3-dimethyl-7-[[(2R,4S)-2'-oxospiro[1,3-dioxolane-2,3'-1H-indole]-4-yl]methyl]purine-2,6-dione

1,3-dimethyl-7-[[(2R,4S)-2'-oxospiro[1,3-dioxolane-2,3'-1H-indole]-4-yl]methyl]purine-2,6-dione (PubChem CID 92513753) has the molecular formula C18H17N5O5 and a molecular weight of 383.36 g/mol. Its IUPAC name is 1,3-dimethyl-7-[[(2R,4S)-2'-oxospiro[1,3-dioxolane-2,3'-1H-indole]-4-yl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-[[(2R,4S)-2'-oxospiro[1,3-dioxolane-2,3'-1H-indole]-4-yl]methyl]purine-2,6-dione
PubChem CID92513753
Molecular FormulaC18H17N5O5
Molecular Weight383.36 g/mol
Exact Mass383.12
IUPAC Name1,3-dimethyl-7-[[(2R,4S)-2'-oxospiro[1,3-dioxolane-2,3'-1H-indole]-4-yl]methyl]purine-2,6-dione
SMILESCn1c(=O)c2c(ncn2C[C@H]2CO[C@]3(O2)C(=O)Nc2ccccc23)n(C)c1=O
InChIInChI=1S/C18H17N5O5/c1-21-14-13(15(24)22(2)17(21)26)23(9-19-14)7-10-8-27-18(28-10)11-5-3-4-6-12(11)20-16(18)25/h3-6,9-10H,7-8H2,1-2H3,(H,20,25)/t10-,18+/m0/s1
InChIKeyUBQGVRVOEIKRMK-XTZNXHDOSA-N
XLogP-0.35
TPSA109.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

1,3-dimethyl-7-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)purine-2,6-dione
CID 560178
4-(phenoxymethyl)spiro[1,3-dioxolane-2,3'-1H-indole]-2'-one
CID 17368605
1,3-dimethyl-7-(oxan-2-ylmethyl)purine-2,6-dione
CID 18775675
acetic acid;7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione
CID 139072099
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methylacetamide
CID 40730819
1,3-dimethyl-7-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]purine-2,6-dione
CID 18147410
N-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenylacetamide
CID 41221076
7-(aminomethyl)-1,3-dimethylpurine-2,6-dione
CID 22105142
7-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 4827896
1,3-dimethyl-7-[[4-(morpholin-4-ylmethyl)-1,3-dioxolan-2-yl]methyl]purine-2,6-dione
CID 3061950
benzyl-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-(2-hydroxyethyl)azanium chloride
CID 44655607
7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 706880

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[[(2R,4S)-2'-oxospiro[1,3-dioxolane-2,3'-1H-indole]-4-yl]methyl]purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-[[(2R,4S)-2'-oxospiro[1,3-dioxolane-2,3'-1H-indole]-4-yl]methyl]purine-2,6-dione (CID 92513753) is 1,3-dimethyl-7-[[(2R,4S)-2'-oxospiro[1,3-dioxolane-2,3'-1H-indole]-4-yl]methyl]purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-[[(2R,4S)-2'-oxospiro[1,3-dioxolane-2,3'-1H-indole]-4-yl]methyl]purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-[[(2R,4S)-2'-oxospiro[1,3-dioxolane-2,3'-1H-indole]-4-yl]methyl]purine-2,6-dione is Cn1c(=O)c2c(ncn2C[C@H]2CO[C@]3(O2)C(=O)Nc2ccccc23)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-7-[[(2R,4S)-2'-oxospiro[1,3-dioxolane-2,3'-1H-indole]-4-yl]methyl]purine-2,6-dione?
The InChIKey is UBQGVRVOEIKRMK-XTZNXHDOSA-N. The full InChI is InChI=1S/C18H17N5O5/c1-21-14-13(15(24)22(2)17(21)26)23(9-19-14)7-10-8-27-18(28-10)11-5-3-4-6-12(11)20-16(18)25/h3-6,9-10H,7-8H2,1-2H3,(H,20,25)/t10-,18+/m0/s1.
What are the key properties of 1,3-dimethyl-7-[[(2R,4S)-2'-oxospiro[1,3-dioxolane-2,3'-1H-indole]-4-yl]methyl]purine-2,6-dione?
1,3-dimethyl-7-[[(2R,4S)-2'-oxospiro[1,3-dioxolane-2,3'-1H-indole]-4-yl]methyl]purine-2,6-dione has a molecular weight of 383.36 g/mol, XLogP of -0.35, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[[(2R,4S)-2'-oxospiro[1,3-dioxolane-2,3'-1H-indole]-4-yl]methyl]purine-2,6-dione is sourced from PubChem (CID 92513753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).