[(3S,4S)-4-(6-aminopurin-9-yl)-3-hydroxy-3-methylpiperidin-1-yl]-(2-hydroxy-5-propan-2-ylphenyl)methanone

C21H26N6O3 — CID 110162106

IUPAC[(3S,4S)-4-(6-aminopurin-9-yl)-3-hydroxy-3-methylpiperidin-1-yl]-(2-hydroxy-5-propan-2-ylphenyl)methanone
SMILESCC(C)c1ccc(O)c(C(=O)N2CC[C@H](n3cnc4c(N)ncnc43)[C@@](C)(O)C2)c1
InChIInChI=1S/C21H26N6O3/c1-12(2)13-4-5-15(28)14(8-13)20(29)26-7-6-16(21(3,30)9-26)27-11-25-17-18(22)23-10-24-19(17)27/h4-5,8,10-12,16,28,30H,6-7,9H2,1-3H3,(H2,22,23,24)/t16-,21-/m0/s1
InChIKeyIAWCAQFCOAHTPW-KKSFZXQISA-N
MW410.48 g/mol
LogP2.08
Rot. Bonds3

About [(3S,4S)-4-(6-aminopurin-9-yl)-3-hydroxy-3-methylpiperidin-1-yl]-(2-hydroxy-5-propan-2-ylphenyl)methanone

[(3S,4S)-4-(6-aminopurin-9-yl)-3-hydroxy-3-methylpiperidin-1-yl]-(2-hydroxy-5-propan-2-ylphenyl)methanone (PubChem CID 110162106) has the molecular formula C21H26N6O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is [(3S,4S)-4-(6-aminopurin-9-yl)-3-hydroxy-3-methylpiperidin-1-yl]-(2-hydroxy-5-propan-2-ylphenyl)methanone.

Molecular Properties

Compound Name[(3S,4S)-4-(6-aminopurin-9-yl)-3-hydroxy-3-methylpiperidin-1-yl]-(2-hydroxy-5-propan-2-ylphenyl)methanone
PubChem CID110162106
Molecular FormulaC21H26N6O3
Molecular Weight410.48 g/mol
Exact Mass410.21
IUPAC Name[(3S,4S)-4-(6-aminopurin-9-yl)-3-hydroxy-3-methylpiperidin-1-yl]-(2-hydroxy-5-propan-2-ylphenyl)methanone
SMILESCC(C)c1ccc(O)c(C(=O)N2CC[C@H](n3cnc4c(N)ncnc43)[C@@](C)(O)C2)c1
InChIInChI=1S/C21H26N6O3/c1-12(2)13-4-5-15(28)14(8-13)20(29)26-7-6-16(21(3,30)9-26)27-11-25-17-18(22)23-10-24-19(17)27/h4-5,8,10-12,16,28,30H,6-7,9H2,1-3H3,(H2,22,23,24)/t16-,21-/m0/s1
InChIKeyIAWCAQFCOAHTPW-KKSFZXQISA-N
XLogP2.08
TPSA130.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-2-amino-1-[(3R,4R)-4-(6-aminopurin-9-yl)-3-hydroxy-3-methylpiperidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
CID 110154498
(3R,4R)-4-(6-aminopurin-9-yl)-3-methyl-1-pyrazin-2-ylpiperidin-3-ol
CID 110146308
(3R,4R)-4-(6-aminopurin-9-yl)-3-methyl-1-[(3-methyl-2-pyridinyl)methyl]piperidin-3-ol
CID 110146557
(3R,4R)-4-(6-aminopurin-9-yl)-1-(1H-imidazol-5-ylmethyl)-3-methylpiperidin-3-ol
CID 110146323
N-[(E)-3-[(2R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-propan-2-ylbenzamide
CID 91663448
[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone
CID 110162967
(2R)-2,6-diamino-1-[(3S,4S)-3-(6-aminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]hexan-1-one
CID 110154151
2-[2-[(3R,4S)-4-(6-aminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethoxy]acetic acid
CID 110158230
5-[(3R,4S)-4-(6-aminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-5-oxopentanoic acid
CID 110158219
(3S,4S)-3-(6-aminopurin-9-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-ol;dihydrochloride
CID 171687463
[(4S,5S)-4-(6-aminopurin-9-yl)-5-hydroxyazepan-1-yl]-cyclopentylmethanone
CID 110126716
(3R,4R)-3-(6-aminopurin-9-yl)-4-methyl-1-[(3-methyl-2-pyridinyl)methyl]piperidin-4-ol
CID 110146559

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-(6-aminopurin-9-yl)-3-hydroxy-3-methylpiperidin-1-yl]-(2-hydroxy-5-propan-2-ylphenyl)methanone?
The IUPAC name of [(3S,4S)-4-(6-aminopurin-9-yl)-3-hydroxy-3-methylpiperidin-1-yl]-(2-hydroxy-5-propan-2-ylphenyl)methanone (CID 110162106) is [(3S,4S)-4-(6-aminopurin-9-yl)-3-hydroxy-3-methylpiperidin-1-yl]-(2-hydroxy-5-propan-2-ylphenyl)methanone.
What is the SMILES notation for [(3S,4S)-4-(6-aminopurin-9-yl)-3-hydroxy-3-methylpiperidin-1-yl]-(2-hydroxy-5-propan-2-ylphenyl)methanone?
The canonical SMILES for [(3S,4S)-4-(6-aminopurin-9-yl)-3-hydroxy-3-methylpiperidin-1-yl]-(2-hydroxy-5-propan-2-ylphenyl)methanone is CC(C)c1ccc(O)c(C(=O)N2CC[C@H](n3cnc4c(N)ncnc43)[C@@](C)(O)C2)c1.
What is the InChIKey of [(3S,4S)-4-(6-aminopurin-9-yl)-3-hydroxy-3-methylpiperidin-1-yl]-(2-hydroxy-5-propan-2-ylphenyl)methanone?
The InChIKey is IAWCAQFCOAHTPW-KKSFZXQISA-N. The full InChI is InChI=1S/C21H26N6O3/c1-12(2)13-4-5-15(28)14(8-13)20(29)26-7-6-16(21(3,30)9-26)27-11-25-17-18(22)23-10-24-19(17)27/h4-5,8,10-12,16,28,30H,6-7,9H2,1-3H3,(H2,22,23,24)/t16-,21-/m0/s1.
What are the key properties of [(3S,4S)-4-(6-aminopurin-9-yl)-3-hydroxy-3-methylpiperidin-1-yl]-(2-hydroxy-5-propan-2-ylphenyl)methanone?
[(3S,4S)-4-(6-aminopurin-9-yl)-3-hydroxy-3-methylpiperidin-1-yl]-(2-hydroxy-5-propan-2-ylphenyl)methanone has a molecular weight of 410.48 g/mol, XLogP of 2.08, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-(6-aminopurin-9-yl)-3-hydroxy-3-methylpiperidin-1-yl]-(2-hydroxy-5-propan-2-ylphenyl)methanone is sourced from PubChem (CID 110162106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).