8-[5-hydroxy-5-(hydroxymethyl)-3-tricyclo[2.2.1.02,6]heptanyl]-1,3-dipropyl-7H-purine-2,6-dione

C19H26N4O4 — CID 18173035

IUPAC8-[5-hydroxy-5-(hydroxymethyl)-3-tricyclo[2.2.1.02,6]heptanyl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(C3C4C5CC3C(O)(CO)C54)nc2n(CCC)c1=O
InChIInChI=1S/C19H26N4O4/c1-3-5-22-16-14(17(25)23(6-4-2)18(22)26)20-15(21-16)12-10-7-9-11(12)13(9)19(10,27)8-24/h9-13,24,27H,3-8H2,1-2H3,(H,20,21)
InChIKeyVXLUCKRSTOYJTH-UHFFFAOYSA-N
MW374.44 g/mol
LogP0.41
Rot. Bonds6

About 8-[5-hydroxy-5-(hydroxymethyl)-3-tricyclo[2.2.1.02,6]heptanyl]-1,3-dipropyl-7H-purine-2,6-dione

8-[5-hydroxy-5-(hydroxymethyl)-3-tricyclo[2.2.1.02,6]heptanyl]-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 18173035) has the molecular formula C19H26N4O4 and a molecular weight of 374.44 g/mol. Its IUPAC name is 8-[5-hydroxy-5-(hydroxymethyl)-3-tricyclo[2.2.1.02,6]heptanyl]-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[5-hydroxy-5-(hydroxymethyl)-3-tricyclo[2.2.1.02,6]heptanyl]-1,3-dipropyl-7H-purine-2,6-dione
PubChem CID18173035
Molecular FormulaC19H26N4O4
Molecular Weight374.44 g/mol
Exact Mass374.20
IUPAC Name8-[5-hydroxy-5-(hydroxymethyl)-3-tricyclo[2.2.1.02,6]heptanyl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(C3C4C5CC3C(O)(CO)C54)nc2n(CCC)c1=O
InChIInChI=1S/C19H26N4O4/c1-3-5-22-16-14(17(25)23(6-4-2)18(22)26)20-15(21-16)12-10-7-9-11(12)13(9)19(10,27)8-24/h9-13,24,27H,3-8H2,1-2H3,(H,20,21)
InChIKeyVXLUCKRSTOYJTH-UHFFFAOYSA-N
XLogP0.41
TPSA113.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 8-[5-hydroxy-5-(hydroxymethyl)-3-tricyclo[2.2.1.02,6]heptanyl]-1,3-dipropyl-7H-purine-2,6-dione with MolForge

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Related Compounds

8-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 57074385
8-(2-bicyclo[2.2.1]heptanyl)-1,3-dipropyl-7H-purine-2,6-dione
CID 10359295
8-[(1R,2S,4R,6S)-3-oxatricyclo[3.2.1.02,4]octan-6-yl]-1,3-dipropyl-7H-purine-2,6-dione
CID 166896257
4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)bicyclo[3.3.2]decane-1-carboxylic acid
CID 163952483
8-[(6R)-2-oxabicyclo[2.2.1]heptan-6-yl]-1,3-dipropyl-7H-purine-2,6-dione
CID 11551701
2,6-dioxo-1,3-dipropyl-7H-purine-8-carboxylic acid
CID 57052107
8-[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 11995651
8-[(1S,2S)-2-phenylcyclopentyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 10022684
1-(8-cyclopentyl-2,6-dioxo-1-propyl-7H-purin-3-yl)-4-hydroxybutane-2-sulfinic acid
CID 57088174
ethyl 3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)bicyclo[3.2.1]octane-8-carboxylate
CID 69266175
3-(4-aminobutyl)-8-cyclopentyl-1-propyl-7H-purine-2,6-dione
CID 19699230
8-(8,8-dimethyl-6,10-dioxospiro[4.5]decan-3-yl)-1,3-dipropyl-7H-purine-2,6-dione
CID 67813083

Frequently Asked Questions

What is the IUPAC name of 8-[5-hydroxy-5-(hydroxymethyl)-3-tricyclo[2.2.1.02,6]heptanyl]-1,3-dipropyl-7H-purine-2,6-dione?
The IUPAC name of 8-[5-hydroxy-5-(hydroxymethyl)-3-tricyclo[2.2.1.02,6]heptanyl]-1,3-dipropyl-7H-purine-2,6-dione (CID 18173035) is 8-[5-hydroxy-5-(hydroxymethyl)-3-tricyclo[2.2.1.02,6]heptanyl]-1,3-dipropyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[5-hydroxy-5-(hydroxymethyl)-3-tricyclo[2.2.1.02,6]heptanyl]-1,3-dipropyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[5-hydroxy-5-(hydroxymethyl)-3-tricyclo[2.2.1.02,6]heptanyl]-1,3-dipropyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(C3C4C5CC3C(O)(CO)C54)nc2n(CCC)c1=O.
What is the InChIKey of 8-[5-hydroxy-5-(hydroxymethyl)-3-tricyclo[2.2.1.02,6]heptanyl]-1,3-dipropyl-7H-purine-2,6-dione?
The InChIKey is VXLUCKRSTOYJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O4/c1-3-5-22-16-14(17(25)23(6-4-2)18(22)26)20-15(21-16)12-10-7-9-11(12)13(9)19(10,27)8-24/h9-13,24,27H,3-8H2,1-2H3,(H,20,21).
What are the key properties of 8-[5-hydroxy-5-(hydroxymethyl)-3-tricyclo[2.2.1.02,6]heptanyl]-1,3-dipropyl-7H-purine-2,6-dione?
8-[5-hydroxy-5-(hydroxymethyl)-3-tricyclo[2.2.1.02,6]heptanyl]-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 374.44 g/mol, XLogP of 0.41, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-hydroxy-5-(hydroxymethyl)-3-tricyclo[2.2.1.02,6]heptanyl]-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 18173035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).