1-[9-[3,3-bis(hydroxymethyl)cyclobutyl]purin-6-yl]piperidin-3-ol

C16H23N5O3 — CID 146108202

IUPAC1-[9-[3,3-bis(hydroxymethyl)cyclobutyl]purin-6-yl]piperidin-3-ol
SMILESOCC1(CO)CC(n2cnc3c(N4CCCC(O)C4)ncnc32)C1
InChIInChI=1S/C16H23N5O3/c22-7-16(8-23)4-11(5-16)21-10-19-13-14(17-9-18-15(13)21)20-3-1-2-12(24)6-20/h9-12,22-24H,1-8H2
InChIKeyVOBRMWBLVLISDN-UHFFFAOYSA-N
MW333.39 g/mol
LogP0.09
Rot. Bonds4

About 1-[9-[3,3-bis(hydroxymethyl)cyclobutyl]purin-6-yl]piperidin-3-ol

1-[9-[3,3-bis(hydroxymethyl)cyclobutyl]purin-6-yl]piperidin-3-ol (PubChem CID 146108202) has the molecular formula C16H23N5O3 and a molecular weight of 333.39 g/mol. Its IUPAC name is 1-[9-[3,3-bis(hydroxymethyl)cyclobutyl]purin-6-yl]piperidin-3-ol.

Molecular Properties

Compound Name1-[9-[3,3-bis(hydroxymethyl)cyclobutyl]purin-6-yl]piperidin-3-ol
PubChem CID146108202
Molecular FormulaC16H23N5O3
Molecular Weight333.39 g/mol
Exact Mass333.18
IUPAC Name1-[9-[3,3-bis(hydroxymethyl)cyclobutyl]purin-6-yl]piperidin-3-ol
SMILESOCC1(CO)CC(n2cnc3c(N4CCCC(O)C4)ncnc32)C1
InChIInChI=1S/C16H23N5O3/c22-7-16(8-23)4-11(5-16)21-10-19-13-14(17-9-18-15(13)21)20-3-1-2-12(24)6-20/h9-12,22-24H,1-8H2
InChIKeyVOBRMWBLVLISDN-UHFFFAOYSA-N
XLogP0.09
TPSA107.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

9-cyclopropyl-6-(3-methylpiperidin-1-yl)purine
CID 163354022
(2R)-1-(9-cyclopropylpurin-6-yl)pyrrolidine-2-carboxylic acid
CID 122051660
4-[6-[3-[2-(dimethylamino)ethyl]pyrrolidin-1-yl]purin-9-yl]cyclohexan-1-ol
CID 167967767
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-(6-piperidin-1-ylpurin-9-yl)oxolane-3,4-diol
CID 928080
4-[4-[9-[4-(hydroxymethyl)cyclohexyl]purin-6-yl]piperazin-1-yl]phenol
CID 167818272
1-(9-cyclopropylpurin-6-yl)-5-methylpiperidine-3-carboxylic acid
CID 122106461
9-cyclopropyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)purine
CID 154829192
1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-ol
CID 18074911
(3R)-1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-ol
CID 9283193
1-[[1-[9-[(1S,3R)-3-(hydroxymethyl)cyclohexyl]purin-6-yl]pyrrolidin-3-yl]methyl]pyrrolidin-2-one
CID 167762837
[5-(6-aminopurin-9-yl)-3-(hydroxymethyl)oxolan-3-yl]methanol
CID 11630346
9-(cyclopropylmethyl)-6-piperidin-1-ylpurine
CID 10634902

Frequently Asked Questions

What is the IUPAC name of 1-[9-[3,3-bis(hydroxymethyl)cyclobutyl]purin-6-yl]piperidin-3-ol?
The IUPAC name of 1-[9-[3,3-bis(hydroxymethyl)cyclobutyl]purin-6-yl]piperidin-3-ol (CID 146108202) is 1-[9-[3,3-bis(hydroxymethyl)cyclobutyl]purin-6-yl]piperidin-3-ol.
What is the SMILES notation for 1-[9-[3,3-bis(hydroxymethyl)cyclobutyl]purin-6-yl]piperidin-3-ol?
The canonical SMILES for 1-[9-[3,3-bis(hydroxymethyl)cyclobutyl]purin-6-yl]piperidin-3-ol is OCC1(CO)CC(n2cnc3c(N4CCCC(O)C4)ncnc32)C1.
What is the InChIKey of 1-[9-[3,3-bis(hydroxymethyl)cyclobutyl]purin-6-yl]piperidin-3-ol?
The InChIKey is VOBRMWBLVLISDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O3/c22-7-16(8-23)4-11(5-16)21-10-19-13-14(17-9-18-15(13)21)20-3-1-2-12(24)6-20/h9-12,22-24H,1-8H2.
What are the key properties of 1-[9-[3,3-bis(hydroxymethyl)cyclobutyl]purin-6-yl]piperidin-3-ol?
1-[9-[3,3-bis(hydroxymethyl)cyclobutyl]purin-6-yl]piperidin-3-ol has a molecular weight of 333.39 g/mol, XLogP of 0.09, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-[3,3-bis(hydroxymethyl)cyclobutyl]purin-6-yl]piperidin-3-ol is sourced from PubChem (CID 146108202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).