1-[(5R)-5-hydroxyhexyl]-3-methyl-8-(phenylmethoxymethyl)-7H-purine-2,6-dione

C20H26N4O4 — CID 54535348

IUPAC1-[(5R)-5-hydroxyhexyl]-3-methyl-8-(phenylmethoxymethyl)-7H-purine-2,6-dione
SMILESC[C@@H](O)CCCCn1c(=O)c2[nH]c(COCc3ccccc3)nc2n(C)c1=O
InChIInChI=1S/C20H26N4O4/c1-14(25)8-6-7-11-24-19(26)17-18(23(2)20(24)27)22-16(21-17)13-28-12-15-9-4-3-5-10-15/h3-5,9-10,14,25H,6-8,11-13H2,1-2H3,(H,21,22)/t14-/m1/s1
InChIKeyYZJOKWAMYJQLDL-CQSZACIVSA-N
MW386.45 g/mol
LogP1.69
Rot. Bonds9

About 1-[(5R)-5-hydroxyhexyl]-3-methyl-8-(phenylmethoxymethyl)-7H-purine-2,6-dione

1-[(5R)-5-hydroxyhexyl]-3-methyl-8-(phenylmethoxymethyl)-7H-purine-2,6-dione (PubChem CID 54535348) has the molecular formula C20H26N4O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is 1-[(5R)-5-hydroxyhexyl]-3-methyl-8-(phenylmethoxymethyl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name1-[(5R)-5-hydroxyhexyl]-3-methyl-8-(phenylmethoxymethyl)-7H-purine-2,6-dione
PubChem CID54535348
Molecular FormulaC20H26N4O4
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC Name1-[(5R)-5-hydroxyhexyl]-3-methyl-8-(phenylmethoxymethyl)-7H-purine-2,6-dione
SMILESC[C@@H](O)CCCCn1c(=O)c2[nH]c(COCc3ccccc3)nc2n(C)c1=O
InChIInChI=1S/C20H26N4O4/c1-14(25)8-6-7-11-24-19(26)17-18(23(2)20(24)27)22-16(21-17)13-28-12-15-9-4-3-5-10-15/h3-5,9-10,14,25H,6-8,11-13H2,1-2H3,(H,21,22)/t14-/m1/s1
InChIKeyYZJOKWAMYJQLDL-CQSZACIVSA-N
XLogP1.69
TPSA102.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(5R)-5-hydroxyhexyl]-3-methyl-8-(phenylmethoxymethyl)-7H-purine-2,6-dione?
The IUPAC name of 1-[(5R)-5-hydroxyhexyl]-3-methyl-8-(phenylmethoxymethyl)-7H-purine-2,6-dione (CID 54535348) is 1-[(5R)-5-hydroxyhexyl]-3-methyl-8-(phenylmethoxymethyl)-7H-purine-2,6-dione.
What is the SMILES notation for 1-[(5R)-5-hydroxyhexyl]-3-methyl-8-(phenylmethoxymethyl)-7H-purine-2,6-dione?
The canonical SMILES for 1-[(5R)-5-hydroxyhexyl]-3-methyl-8-(phenylmethoxymethyl)-7H-purine-2,6-dione is C[C@@H](O)CCCCn1c(=O)c2[nH]c(COCc3ccccc3)nc2n(C)c1=O.
What is the InChIKey of 1-[(5R)-5-hydroxyhexyl]-3-methyl-8-(phenylmethoxymethyl)-7H-purine-2,6-dione?
The InChIKey is YZJOKWAMYJQLDL-CQSZACIVSA-N. The full InChI is InChI=1S/C20H26N4O4/c1-14(25)8-6-7-11-24-19(26)17-18(23(2)20(24)27)22-16(21-17)13-28-12-15-9-4-3-5-10-15/h3-5,9-10,14,25H,6-8,11-13H2,1-2H3,(H,21,22)/t14-/m1/s1.
What are the key properties of 1-[(5R)-5-hydroxyhexyl]-3-methyl-8-(phenylmethoxymethyl)-7H-purine-2,6-dione?
1-[(5R)-5-hydroxyhexyl]-3-methyl-8-(phenylmethoxymethyl)-7H-purine-2,6-dione has a molecular weight of 386.45 g/mol, XLogP of 1.69, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R)-5-hydroxyhexyl]-3-methyl-8-(phenylmethoxymethyl)-7H-purine-2,6-dione is sourced from PubChem (CID 54535348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).