(2S)-2-amino-1-[(3R,4R)-4-(6-aminopurin-9-yl)-3-hydroxy-3-methylpiperidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one

C20H25N7O3 — CID 110154498

IUPAC(2S)-2-amino-1-[(3R,4R)-4-(6-aminopurin-9-yl)-3-hydroxy-3-methylpiperidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
SMILESC[C@@]1(O)CN(C(=O)[C@@H](N)Cc2ccc(O)cc2)CC[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C20H25N7O3/c1-20(30)9-26(19(29)14(21)8-12-2-4-13(28)5-3-12)7-6-15(20)27-11-25-16-17(22)23-10-24-18(16)27/h2-5,10-11,14-15,28,30H,6-9,21H2,1H3,(H2,22,23,24)/t14-,15+,20+/m0/s1
InChIKeyPERQDBJIUBAFSB-BXTJHSDWSA-N
MW411.47 g/mol
LogP0.21
Rot. Bonds4

About (2S)-2-amino-1-[(3R,4R)-4-(6-aminopurin-9-yl)-3-hydroxy-3-methylpiperidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one

(2S)-2-amino-1-[(3R,4R)-4-(6-aminopurin-9-yl)-3-hydroxy-3-methylpiperidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one (PubChem CID 110154498) has the molecular formula C20H25N7O3 and a molecular weight of 411.47 g/mol. Its IUPAC name is (2S)-2-amino-1-[(3R,4R)-4-(6-aminopurin-9-yl)-3-hydroxy-3-methylpiperidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[(3R,4R)-4-(6-aminopurin-9-yl)-3-hydroxy-3-methylpiperidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
PubChem CID110154498
Molecular FormulaC20H25N7O3
Molecular Weight411.47 g/mol
Exact Mass411.20
IUPAC Name(2S)-2-amino-1-[(3R,4R)-4-(6-aminopurin-9-yl)-3-hydroxy-3-methylpiperidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
SMILESC[C@@]1(O)CN(C(=O)[C@@H](N)Cc2ccc(O)cc2)CC[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C20H25N7O3/c1-20(30)9-26(19(29)14(21)8-12-2-4-13(28)5-3-12)7-6-15(20)27-11-25-16-17(22)23-10-24-18(16)27/h2-5,10-11,14-15,28,30H,6-9,21H2,1H3,(H2,22,23,24)/t14-,15+,20+/m0/s1
InChIKeyPERQDBJIUBAFSB-BXTJHSDWSA-N
XLogP0.21
TPSA156.41 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 50.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

[(3S,4S)-4-(6-aminopurin-9-yl)-3-hydroxy-3-methylpiperidin-1-yl]-(2-hydroxy-5-propan-2-ylphenyl)methanone
CID 110162106
(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)-3-methyl-1-pyrazin-2-ylpiperidin-3-ol
CID 110146308
2-amino-3-(4-hydroxyphenyl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 76891872
(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
(3R,4R)-4-(6-aminopurin-9-yl)-1-(1H-imidazol-5-ylmethyl)-3-methylpiperidin-3-ol
CID 110146323
N-[(5S)-5-amino-6-[(3R,4S)-4-(6-aminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-6-oxohexyl]acetamide
CID 110154471
(2S)-2-amino-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
CID 107220612
2-amino-3-(4-hydroxyphenyl)-1-(4-propylpiperidin-1-yl)propan-1-one
CID 76937313
(2S)-2-amino-3-(4-hydroxyphenyl)-1-(3-methoxypyrrolidin-1-yl)propan-1-one
CID 103533022
(2S)-2-amino-1-[4-(2-fluoroethyl)piperidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
CID 70065985
1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 104905127

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(3R,4R)-4-(6-aminopurin-9-yl)-3-hydroxy-3-methylpiperidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one?
The IUPAC name of (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) is (2S)-2-amino-1-[(3R,4R)-4-(6-aminopurin-9-yl)-3-hydroxy-3-methylpiperidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[(3R,4R)-4-(6-aminopurin-9-yl)-3-hydroxy-3-methylpiperidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one?
The canonical SMILES for (2S)-2-amino-1-[(3R,4R)-4-(6-aminopurin-9-yl)-3-hydroxy-3-methylpiperidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one is C[C@@]1(O)CN(C(=O)[C@@H](N)Cc2ccc(O)cc2)CC[C@H]1n1cnc2c(N)ncnc21.
What is the InChIKey of (2S)-2-amino-1-[(3R,4R)-4-(6-aminopurin-9-yl)-3-hydroxy-3-methylpiperidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one?
The InChIKey is PERQDBJIUBAFSB-BXTJHSDWSA-N. The full InChI is InChI=1S/C20H25N7O3/c1-20(30)9-26(19(29)14(21)8-12-2-4-13(28)5-3-12)7-6-15(20)27-11-25-16-17(22)23-10-24-18(16)27/h2-5,10-11,14-15,28,30H,6-9,21H2,1H3,(H2,22,23,24)/t14-,15+,20+/m0/s1.
What are the key properties of (2S)-2-amino-1-[(3R,4R)-4-(6-aminopurin-9-yl)-3-hydroxy-3-methylpiperidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one?
(2S)-2-amino-1-[(3R,4R)-4-(6-aminopurin-9-yl)-3-hydroxy-3-methylpiperidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one has a molecular weight of 411.47 g/mol, XLogP of 0.21, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[(3R,4R)-4-(6-aminopurin-9-yl)-3-hydroxy-3-methylpiperidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one is sourced from PubChem (CID 110154498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).