(1S,2S,4R)-4-[[8-(2,3-dihydro-1-benzofuran-7-yl)-7H-purin-6-yl]amino]-2-methylcyclopentan-1-ol

C19H21N5O2 — CID 123166522

IUPAC(1S,2S,4R)-4-[[8-(2,3-dihydro-1-benzofuran-7-yl)-7H-purin-6-yl]amino]-2-methylcyclopentan-1-ol
SMILESC[C@H]1C[C@@H](Nc2ncnc3nc(-c4cccc5c4OCC5)[nH]c23)C[C@@H]1O
InChIInChI=1S/C19H21N5O2/c1-10-7-12(8-14(10)25)22-18-15-19(21-9-20-18)24-17(23-15)13-4-2-3-11-5-6-26-16(11)13/h2-4,9-10,12,14,25H,5-8H2,1H3,(H2,20,21,22,23,24)/t10-,12+,14-/m0/s1
InChIKeyBYVJUDGTVOCDME-SUHUHFCYSA-N
MW351.41 g/mol
LogP2.53
Rot. Bonds3

About (1S,2S,4R)-4-[[8-(2,3-dihydro-1-benzofuran-7-yl)-7H-purin-6-yl]amino]-2-methylcyclopentan-1-ol

(1S,2S,4R)-4-[[8-(2,3-dihydro-1-benzofuran-7-yl)-7H-purin-6-yl]amino]-2-methylcyclopentan-1-ol (PubChem CID 123166522) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is (1S,2S,4R)-4-[[8-(2,3-dihydro-1-benzofuran-7-yl)-7H-purin-6-yl]amino]-2-methylcyclopentan-1-ol.

Molecular Properties

Compound Name(1S,2S,4R)-4-[[8-(2,3-dihydro-1-benzofuran-7-yl)-7H-purin-6-yl]amino]-2-methylcyclopentan-1-ol
PubChem CID123166522
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC Name(1S,2S,4R)-4-[[8-(2,3-dihydro-1-benzofuran-7-yl)-7H-purin-6-yl]amino]-2-methylcyclopentan-1-ol
SMILESC[C@H]1C[C@@H](Nc2ncnc3nc(-c4cccc5c4OCC5)[nH]c23)C[C@@H]1O
InChIInChI=1S/C19H21N5O2/c1-10-7-12(8-14(10)25)22-18-15-19(21-9-20-18)24-17(23-15)13-4-2-3-11-5-6-26-16(11)13/h2-4,9-10,12,14,25H,5-8H2,1H3,(H2,20,21,22,23,24)/t10-,12+,14-/m0/s1
InChIKeyBYVJUDGTVOCDME-SUHUHFCYSA-N
XLogP2.53
TPSA95.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R)-4-[[8-(2,3-dihydro-1-benzofuran-7-yl)-7H-purin-6-yl]amino]-2-methylcyclopentan-1-ol?
The IUPAC name of (1S,2S,4R)-4-[[8-(2,3-dihydro-1-benzofuran-7-yl)-7H-purin-6-yl]amino]-2-methylcyclopentan-1-ol (CID 123166522) is (1S,2S,4R)-4-[[8-(2,3-dihydro-1-benzofuran-7-yl)-7H-purin-6-yl]amino]-2-methylcyclopentan-1-ol.
What is the SMILES notation for (1S,2S,4R)-4-[[8-(2,3-dihydro-1-benzofuran-7-yl)-7H-purin-6-yl]amino]-2-methylcyclopentan-1-ol?
The canonical SMILES for (1S,2S,4R)-4-[[8-(2,3-dihydro-1-benzofuran-7-yl)-7H-purin-6-yl]amino]-2-methylcyclopentan-1-ol is C[C@H]1C[C@@H](Nc2ncnc3nc(-c4cccc5c4OCC5)[nH]c23)C[C@@H]1O.
What is the InChIKey of (1S,2S,4R)-4-[[8-(2,3-dihydro-1-benzofuran-7-yl)-7H-purin-6-yl]amino]-2-methylcyclopentan-1-ol?
The InChIKey is BYVJUDGTVOCDME-SUHUHFCYSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-10-7-12(8-14(10)25)22-18-15-19(21-9-20-18)24-17(23-15)13-4-2-3-11-5-6-26-16(11)13/h2-4,9-10,12,14,25H,5-8H2,1H3,(H2,20,21,22,23,24)/t10-,12+,14-/m0/s1.
What are the key properties of (1S,2S,4R)-4-[[8-(2,3-dihydro-1-benzofuran-7-yl)-7H-purin-6-yl]amino]-2-methylcyclopentan-1-ol?
(1S,2S,4R)-4-[[8-(2,3-dihydro-1-benzofuran-7-yl)-7H-purin-6-yl]amino]-2-methylcyclopentan-1-ol has a molecular weight of 351.41 g/mol, XLogP of 2.53, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R)-4-[[8-(2,3-dihydro-1-benzofuran-7-yl)-7H-purin-6-yl]amino]-2-methylcyclopentan-1-ol is sourced from PubChem (CID 123166522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).