(3R,4R)-4-(6-aminopurin-9-yl)-3-methyl-1-[(3-methyl-2-pyridinyl)methyl]piperidin-3-ol

C18H23N7O — CID 110146557

IUPAC(3R,4R)-4-(6-aminopurin-9-yl)-3-methyl-1-[(3-methyl-2-pyridinyl)methyl]piperidin-3-ol
SMILESCc1cccnc1CN1CC[C@@H](n2cnc3c(N)ncnc32)[C@](C)(O)C1
InChIInChI=1S/C18H23N7O/c1-12-4-3-6-20-13(12)8-24-7-5-14(18(2,26)9-24)25-11-23-15-16(19)21-10-22-17(15)25/h3-4,6,10-11,14,26H,5,7-9H2,1-2H3,(H2,19,21,22)/t14-,18-/m1/s1
InChIKeyJNQUNBIYXWRMDA-RDTXWAMCSA-N
MW353.43 g/mol
LogP1.31
Rot. Bonds3

About (3R,4R)-4-(6-aminopurin-9-yl)-3-methyl-1-[(3-methyl-2-pyridinyl)methyl]piperidin-3-ol

(3R,4R)-4-(6-aminopurin-9-yl)-3-methyl-1-[(3-methyl-2-pyridinyl)methyl]piperidin-3-ol (PubChem CID 110146557) has the molecular formula C18H23N7O and a molecular weight of 353.43 g/mol. Its IUPAC name is (3R,4R)-4-(6-aminopurin-9-yl)-3-methyl-1-[(3-methyl-2-pyridinyl)methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-(6-aminopurin-9-yl)-3-methyl-1-[(3-methyl-2-pyridinyl)methyl]piperidin-3-ol
PubChem CID110146557
Molecular FormulaC18H23N7O
Molecular Weight353.43 g/mol
Exact Mass353.20
IUPAC Name(3R,4R)-4-(6-aminopurin-9-yl)-3-methyl-1-[(3-methyl-2-pyridinyl)methyl]piperidin-3-ol
SMILESCc1cccnc1CN1CC[C@@H](n2cnc3c(N)ncnc32)[C@](C)(O)C1
InChIInChI=1S/C18H23N7O/c1-12-4-3-6-20-13(12)8-24-7-5-14(18(2,26)9-24)25-11-23-15-16(19)21-10-22-17(15)25/h3-4,6,10-11,14,26H,5,7-9H2,1-2H3,(H2,19,21,22)/t14-,18-/m1/s1
InChIKeyJNQUNBIYXWRMDA-RDTXWAMCSA-N
XLogP1.31
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(6-aminopurin-9-yl)-3-methyl-1-[(3-methyl-2-pyridinyl)methyl]piperidin-3-ol?
The IUPAC name of (3R,4R)-4-(6-aminopurin-9-yl)-3-methyl-1-[(3-methyl-2-pyridinyl)methyl]piperidin-3-ol (CID 110146557) is (3R,4R)-4-(6-aminopurin-9-yl)-3-methyl-1-[(3-methyl-2-pyridinyl)methyl]piperidin-3-ol.
What is the SMILES notation for (3R,4R)-4-(6-aminopurin-9-yl)-3-methyl-1-[(3-methyl-2-pyridinyl)methyl]piperidin-3-ol?
The canonical SMILES for (3R,4R)-4-(6-aminopurin-9-yl)-3-methyl-1-[(3-methyl-2-pyridinyl)methyl]piperidin-3-ol is Cc1cccnc1CN1CC[C@@H](n2cnc3c(N)ncnc32)[C@](C)(O)C1.
What is the InChIKey of (3R,4R)-4-(6-aminopurin-9-yl)-3-methyl-1-[(3-methyl-2-pyridinyl)methyl]piperidin-3-ol?
The InChIKey is JNQUNBIYXWRMDA-RDTXWAMCSA-N. The full InChI is InChI=1S/C18H23N7O/c1-12-4-3-6-20-13(12)8-24-7-5-14(18(2,26)9-24)25-11-23-15-16(19)21-10-22-17(15)25/h3-4,6,10-11,14,26H,5,7-9H2,1-2H3,(H2,19,21,22)/t14-,18-/m1/s1.
What are the key properties of (3R,4R)-4-(6-aminopurin-9-yl)-3-methyl-1-[(3-methyl-2-pyridinyl)methyl]piperidin-3-ol?
(3R,4R)-4-(6-aminopurin-9-yl)-3-methyl-1-[(3-methyl-2-pyridinyl)methyl]piperidin-3-ol has a molecular weight of 353.43 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(6-aminopurin-9-yl)-3-methyl-1-[(3-methyl-2-pyridinyl)methyl]piperidin-3-ol is sourced from PubChem (CID 110146557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).