[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-(3H-benzimidazol-5-yl)methanone

C17H16N8O2 — CID 110162785

IUPAC[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-(3H-benzimidazol-5-yl)methanone
SMILESNc1ncnc2c1ncn2[C@@H]1CN(C(=O)c2ccc3nc[nH]c3c2)C[C@H]1O
InChIInChI=1S/C17H16N8O2/c18-15-14-16(22-7-21-15)25(8-23-14)12-4-24(5-13(12)26)17(27)9-1-2-10-11(3-9)20-6-19-10/h1-3,6-8,12-13,26H,4-5H2,(H,19,20)(H2,18,21,22)/t12-,13-/m1/s1
InChIKeyFGMDQEWLISTPNP-CHWSQXEVSA-N
MW364.37 g/mol
LogP0.34
Rot. Bonds2

About [(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-(3H-benzimidazol-5-yl)methanone

[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-(3H-benzimidazol-5-yl)methanone (PubChem CID 110162785) has the molecular formula C17H16N8O2 and a molecular weight of 364.37 g/mol. Its IUPAC name is [(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-(3H-benzimidazol-5-yl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-(3H-benzimidazol-5-yl)methanone
PubChem CID110162785
Molecular FormulaC17H16N8O2
Molecular Weight364.37 g/mol
Exact Mass364.14
IUPAC Name[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-(3H-benzimidazol-5-yl)methanone
SMILESNc1ncnc2c1ncn2[C@@H]1CN(C(=O)c2ccc3nc[nH]c3c2)C[C@H]1O
InChIInChI=1S/C17H16N8O2/c18-15-14-16(22-7-21-15)25(8-23-14)12-4-24(5-13(12)26)17(27)9-1-2-10-11(3-9)20-6-19-10/h1-3,6-8,12-13,26H,4-5H2,(H,19,20)(H2,18,21,22)/t12-,13-/m1/s1
InChIKeyFGMDQEWLISTPNP-CHWSQXEVSA-N
XLogP0.34
TPSA138.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

[(3S,4S)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-[4-[2-(dimethylamino)ethoxy]phenyl]methanone
CID 110155297
(3S,4S)-1-(3H-benzimidazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120963572
[(3S,4S)-3-(2,6-diaminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-(1-propan-2-ylbenzimidazol-5-yl)methanone
CID 110162855
[4-(3-aminopyrazine-2-carbonyl)piperazin-1-yl]-(3H-benzimidazol-5-yl)methanone
CID 126783994
(3-aminopiperidin-1-yl)-(3H-benzimidazol-5-yl)methanone
CID 61296468
1-(3H-benzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 63007156
1-(3H-benzimidazole-5-carbonyl)piperidin-4-one
CID 110483748
3H-benzimidazol-5-yl-(4-methylpiperazin-1-yl)methanone
CID 18847527
3H-benzimidazol-5-yl-[4-(1H-pyrrole-3-carbonyl)piperazin-1-yl]methanone
CID 110814747
1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-4-[2-(trifluoromethyl)benzimidazol-1-yl]butan-1-one
CID 110163214
bis(3H-benzimidazol-5-yl)methanone
CID 71332789
3H-benzimidazol-5-yl-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 43582193

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-(3H-benzimidazol-5-yl)methanone?
The IUPAC name of [(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-(3H-benzimidazol-5-yl)methanone (CID 110162785) is [(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-(3H-benzimidazol-5-yl)methanone.
What is the SMILES notation for [(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-(3H-benzimidazol-5-yl)methanone?
The canonical SMILES for [(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-(3H-benzimidazol-5-yl)methanone is Nc1ncnc2c1ncn2[C@@H]1CN(C(=O)c2ccc3nc[nH]c3c2)C[C@H]1O.
What is the InChIKey of [(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-(3H-benzimidazol-5-yl)methanone?
The InChIKey is FGMDQEWLISTPNP-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H16N8O2/c18-15-14-16(22-7-21-15)25(8-23-14)12-4-24(5-13(12)26)17(27)9-1-2-10-11(3-9)20-6-19-10/h1-3,6-8,12-13,26H,4-5H2,(H,19,20)(H2,18,21,22)/t12-,13-/m1/s1.
What are the key properties of [(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-(3H-benzimidazol-5-yl)methanone?
[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-(3H-benzimidazol-5-yl)methanone has a molecular weight of 364.37 g/mol, XLogP of 0.34, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-(3H-benzimidazol-5-yl)methanone is sourced from PubChem (CID 110162785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).