(2R,5R)-2-(hydroxymethyl)-5-[6-(piperidin-1-ylamino)-2-propan-2-ylpurin-9-yl]oxolane-3,4-diol

C18H28N6O4 — CID 57235636

IUPAC(2R,5R)-2-(hydroxymethyl)-5-[6-(piperidin-1-ylamino)-2-propan-2-ylpurin-9-yl]oxolane-3,4-diol
SMILESCC(C)c1nc(NN2CCCCC2)c2ncn([C@@H]3O[C@H](CO)C(O)C3O)c2n1
InChIInChI=1S/C18H28N6O4/c1-10(2)15-20-16(22-23-6-4-3-5-7-23)12-17(21-15)24(9-19-12)18-14(27)13(26)11(8-25)28-18/h9-11,13-14,18,25-27H,3-8H2,1-2H3,(H,20,21,22)/t11-,13?,14?,18-/m1/s1
InChIKeyGTFZXUXVDYAHOF-HDPKWDCASA-N
MW392.46 g/mol
LogP0.37
Rot. Bonds5

About (2R,5R)-2-(hydroxymethyl)-5-[6-(piperidin-1-ylamino)-2-propan-2-ylpurin-9-yl]oxolane-3,4-diol

(2R,5R)-2-(hydroxymethyl)-5-[6-(piperidin-1-ylamino)-2-propan-2-ylpurin-9-yl]oxolane-3,4-diol (PubChem CID 57235636) has the molecular formula C18H28N6O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is (2R,5R)-2-(hydroxymethyl)-5-[6-(piperidin-1-ylamino)-2-propan-2-ylpurin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,5R)-2-(hydroxymethyl)-5-[6-(piperidin-1-ylamino)-2-propan-2-ylpurin-9-yl]oxolane-3,4-diol
PubChem CID57235636
Molecular FormulaC18H28N6O4
Molecular Weight392.46 g/mol
Exact Mass392.22
IUPAC Name(2R,5R)-2-(hydroxymethyl)-5-[6-(piperidin-1-ylamino)-2-propan-2-ylpurin-9-yl]oxolane-3,4-diol
SMILESCC(C)c1nc(NN2CCCCC2)c2ncn([C@@H]3O[C@H](CO)C(O)C3O)c2n1
InChIInChI=1S/C18H28N6O4/c1-10(2)15-20-16(22-23-6-4-3-5-7-23)12-17(21-15)24(9-19-12)18-14(27)13(26)11(8-25)28-18/h9-11,13-14,18,25-27H,3-8H2,1-2H3,(H,20,21,22)/t11-,13?,14?,18-/m1/s1
InChIKeyGTFZXUXVDYAHOF-HDPKWDCASA-N
XLogP0.37
TPSA128.79 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 50.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[2-fluoro-6-(piperidin-1-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 23367726
(2R,3R,4S,5R)-2-[2,6-bis(cycloheptylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 44585185
(2R,3R,4S,5R)-2-[2-amino-6-(cycloheptylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10571693
(2R,3R,4S,5R)-2-[2,6-bis(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121008398
(2R,3R,4S,5R)-2-[6-(cyclopentylamino)-2-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10067337
(3R,4S,5R)-2-[6-(cyclopentylamino)-2-(3,5-dimethylpyrazol-3-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 68850976
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-(6-piperidin-1-ylpurin-9-yl)oxolane-3,4-diol
CID 928080
(3R,4S,5R)-2-(2-chloro-6-pyrrolidin-1-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 90702412
(3R,4S,5R)-2-[2-amino-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46874172
(2S,3S,4S,5R)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 6604903
2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 1547
(2R,3R,4S,5R)-2-(2-amino-6-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 24763775

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-(hydroxymethyl)-5-[6-(piperidin-1-ylamino)-2-propan-2-ylpurin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2R,5R)-2-(hydroxymethyl)-5-[6-(piperidin-1-ylamino)-2-propan-2-ylpurin-9-yl]oxolane-3,4-diol (CID 57235636) is (2R,5R)-2-(hydroxymethyl)-5-[6-(piperidin-1-ylamino)-2-propan-2-ylpurin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,5R)-2-(hydroxymethyl)-5-[6-(piperidin-1-ylamino)-2-propan-2-ylpurin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,5R)-2-(hydroxymethyl)-5-[6-(piperidin-1-ylamino)-2-propan-2-ylpurin-9-yl]oxolane-3,4-diol is CC(C)c1nc(NN2CCCCC2)c2ncn([C@@H]3O[C@H](CO)C(O)C3O)c2n1.
What is the InChIKey of (2R,5R)-2-(hydroxymethyl)-5-[6-(piperidin-1-ylamino)-2-propan-2-ylpurin-9-yl]oxolane-3,4-diol?
The InChIKey is GTFZXUXVDYAHOF-HDPKWDCASA-N. The full InChI is InChI=1S/C18H28N6O4/c1-10(2)15-20-16(22-23-6-4-3-5-7-23)12-17(21-15)24(9-19-12)18-14(27)13(26)11(8-25)28-18/h9-11,13-14,18,25-27H,3-8H2,1-2H3,(H,20,21,22)/t11-,13?,14?,18-/m1/s1.
What are the key properties of (2R,5R)-2-(hydroxymethyl)-5-[6-(piperidin-1-ylamino)-2-propan-2-ylpurin-9-yl]oxolane-3,4-diol?
(2R,5R)-2-(hydroxymethyl)-5-[6-(piperidin-1-ylamino)-2-propan-2-ylpurin-9-yl]oxolane-3,4-diol has a molecular weight of 392.46 g/mol, XLogP of 0.37, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2-(hydroxymethyl)-5-[6-(piperidin-1-ylamino)-2-propan-2-ylpurin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 57235636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).