N-[(2R,3S)-3-[(6-aminopurin-9-yl)methoxy]-1,4-dihydroxybutan-2-yl]-3-methoxybenzamide

C18H22N6O5 — CID 71179521

IUPACN-[(2R,3S)-3-[(6-aminopurin-9-yl)methoxy]-1,4-dihydroxybutan-2-yl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N[C@H](CO)[C@@H](CO)OCn2cnc3c(N)ncnc32)c1
InChIInChI=1S/C18H22N6O5/c1-28-12-4-2-3-11(5-12)18(27)23-13(6-25)14(7-26)29-10-24-9-22-15-16(19)20-8-21-17(15)24/h2-5,8-9,13-14,25-26H,6-7,10H2,1H3,(H,23,27)(H2,19,20,21)/t13-,14-/m1/s1
InChIKeyUFPYDYHHJJVKPF-ZIAGYGMSSA-N
MW402.41 g/mol
LogP-0.46
Rot. Bonds9

About N-[(2R,3S)-3-[(6-aminopurin-9-yl)methoxy]-1,4-dihydroxybutan-2-yl]-3-methoxybenzamide

N-[(2R,3S)-3-[(6-aminopurin-9-yl)methoxy]-1,4-dihydroxybutan-2-yl]-3-methoxybenzamide (PubChem CID 71179521) has the molecular formula C18H22N6O5 and a molecular weight of 402.41 g/mol. Its IUPAC name is N-[(2R,3S)-3-[(6-aminopurin-9-yl)methoxy]-1,4-dihydroxybutan-2-yl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(2R,3S)-3-[(6-aminopurin-9-yl)methoxy]-1,4-dihydroxybutan-2-yl]-3-methoxybenzamide
PubChem CID71179521
Molecular FormulaC18H22N6O5
Molecular Weight402.41 g/mol
Exact Mass402.17
IUPAC NameN-[(2R,3S)-3-[(6-aminopurin-9-yl)methoxy]-1,4-dihydroxybutan-2-yl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N[C@H](CO)[C@@H](CO)OCn2cnc3c(N)ncnc32)c1
InChIInChI=1S/C18H22N6O5/c1-28-12-4-2-3-11(5-12)18(27)23-13(6-25)14(7-26)29-10-24-9-22-15-16(19)20-8-21-17(15)24/h2-5,8-9,13-14,25-26H,6-7,10H2,1H3,(H,23,27)(H2,19,20,21)/t13-,14-/m1/s1
InChIKeyUFPYDYHHJJVKPF-ZIAGYGMSSA-N
XLogP-0.46
TPSA157.64 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 5-0.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

3-methoxy-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 17494838
1-(6-aminopurin-9-yl)propan-2-one
CID 14258026
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-methoxyphenoxy)phosphinic acid
CID 118214141
methyl 4-(6-aminopurin-9-yl)-2,3-dihydroxybutanoate
CID 585243
N-(4-hydroxybutan-2-yl)-3-methoxybenzamide
CID 81041104
N-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-3-methoxybenzamide
CID 59747981
(2S)-2-[(3-methoxybenzoyl)amino]propanoic acid
CID 42254442
6-[(6-aminopurin-9-yl)methyl]pyridine-2-carbohydrazide
CID 106909508
3-(6-aminopurin-9-yl)-N-[(1S)-1-phenylethyl]propanamide
CID 146107577
propan-2-yl (2R)-2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
CID 129407224
[2-[(6-aminopurin-9-yl)methoxy]-3-butoxycarbonyloxypropyl] butyl carbonate
CID 70450455
N-[(2R,4R,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-4-fluorobenzamide;N-[(2R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-3-methoxybenzamide;N-[(2R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]pyridine-3-carboxamide
CID 160506855

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-[(6-aminopurin-9-yl)methoxy]-1,4-dihydroxybutan-2-yl]-3-methoxybenzamide?
The IUPAC name of N-[(2R,3S)-3-[(6-aminopurin-9-yl)methoxy]-1,4-dihydroxybutan-2-yl]-3-methoxybenzamide (CID 71179521) is N-[(2R,3S)-3-[(6-aminopurin-9-yl)methoxy]-1,4-dihydroxybutan-2-yl]-3-methoxybenzamide.
What is the SMILES notation for N-[(2R,3S)-3-[(6-aminopurin-9-yl)methoxy]-1,4-dihydroxybutan-2-yl]-3-methoxybenzamide?
The canonical SMILES for N-[(2R,3S)-3-[(6-aminopurin-9-yl)methoxy]-1,4-dihydroxybutan-2-yl]-3-methoxybenzamide is COc1cccc(C(=O)N[C@H](CO)[C@@H](CO)OCn2cnc3c(N)ncnc32)c1.
What is the InChIKey of N-[(2R,3S)-3-[(6-aminopurin-9-yl)methoxy]-1,4-dihydroxybutan-2-yl]-3-methoxybenzamide?
The InChIKey is UFPYDYHHJJVKPF-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H22N6O5/c1-28-12-4-2-3-11(5-12)18(27)23-13(6-25)14(7-26)29-10-24-9-22-15-16(19)20-8-21-17(15)24/h2-5,8-9,13-14,25-26H,6-7,10H2,1H3,(H,23,27)(H2,19,20,21)/t13-,14-/m1/s1.
What are the key properties of N-[(2R,3S)-3-[(6-aminopurin-9-yl)methoxy]-1,4-dihydroxybutan-2-yl]-3-methoxybenzamide?
N-[(2R,3S)-3-[(6-aminopurin-9-yl)methoxy]-1,4-dihydroxybutan-2-yl]-3-methoxybenzamide has a molecular weight of 402.41 g/mol, XLogP of -0.46, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-3-[(6-aminopurin-9-yl)methoxy]-1,4-dihydroxybutan-2-yl]-3-methoxybenzamide is sourced from PubChem (CID 71179521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).