(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (5R,7R)-3-hydroxyadamantane-1-carboxylate

C24H34N4O5 — CID 98301756

IUPAC(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (5R,7R)-3-hydroxyadamantane-1-carboxylate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)C13C[C@H]4C[C@@H](CC(O)(C4)C1)C3)n2CCC
InChIInChI=1S/C24H34N4O5/c1-3-5-7-28-19-18(20(29)26-22(28)31)27(6-4-2)17(25-19)13-33-21(30)23-9-15-8-16(10-23)12-24(32,11-15)14-23/h15-16,32H,3-14H2,1-2H3,(H,26,29,31)/t15-,16-,23?,24?/m1/s1
InChIKeyYQIREGHEMRHOQT-FNZWZJOASA-N
MW458.56 g/mol
LogP2.47
Rot. Bonds8

About (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (5R,7R)-3-hydroxyadamantane-1-carboxylate

(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (5R,7R)-3-hydroxyadamantane-1-carboxylate (PubChem CID 98301756) has the molecular formula C24H34N4O5 and a molecular weight of 458.56 g/mol. Its IUPAC name is (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (5R,7R)-3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (5R,7R)-3-hydroxyadamantane-1-carboxylate
PubChem CID98301756
Molecular FormulaC24H34N4O5
Molecular Weight458.56 g/mol
Exact Mass458.25
IUPAC Name(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (5R,7R)-3-hydroxyadamantane-1-carboxylate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)C13C[C@H]4C[C@@H](CC(O)(C4)C1)C3)n2CCC
InChIInChI=1S/C24H34N4O5/c1-3-5-7-28-19-18(20(29)26-22(28)31)27(6-4-2)17(25-19)13-33-21(30)23-9-15-8-16(10-23)12-24(32,11-15)14-23/h15-16,32H,3-14H2,1-2H3,(H,26,29,31)/t15-,16-,23?,24?/m1/s1
InChIKeyYQIREGHEMRHOQT-FNZWZJOASA-N
XLogP2.47
TPSA119.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (5R,7R)-3-hydroxyadamantane-1-carboxylate?
The IUPAC name of (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (5R,7R)-3-hydroxyadamantane-1-carboxylate (CID 98301756) is (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (5R,7R)-3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (5R,7R)-3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (5R,7R)-3-hydroxyadamantane-1-carboxylate is CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)C13C[C@H]4C[C@@H](CC(O)(C4)C1)C3)n2CCC.
What is the InChIKey of (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (5R,7R)-3-hydroxyadamantane-1-carboxylate?
The InChIKey is YQIREGHEMRHOQT-FNZWZJOASA-N. The full InChI is InChI=1S/C24H34N4O5/c1-3-5-7-28-19-18(20(29)26-22(28)31)27(6-4-2)17(25-19)13-33-21(30)23-9-15-8-16(10-23)12-24(32,11-15)14-23/h15-16,32H,3-14H2,1-2H3,(H,26,29,31)/t15-,16-,23?,24?/m1/s1.
What are the key properties of (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (5R,7R)-3-hydroxyadamantane-1-carboxylate?
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (5R,7R)-3-hydroxyadamantane-1-carboxylate has a molecular weight of 458.56 g/mol, XLogP of 2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (5R,7R)-3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 98301756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).