N-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]butanamide

C14H20N6O5 — CID 170548836

IUPACN-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]butanamide
SMILESCCCC(=O)NC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H20N6O5/c1-2-3-7(21)16-4-6-9(22)10(23)13(25-6)20-5-17-8-11(20)18-14(15)19-12(8)24/h5-6,9-10,13,22-23H,2-4H2,1H3,(H,16,21)(H3,15,18,19,24)/t6-,9-,10-,13-/m1/s1
InChIKeyPUWBDDTYVHAGMU-ZRFIDHNTSA-N
MW352.35 g/mol
LogP-1.76
Rot. Bonds5

About N-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]butanamide

N-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]butanamide (PubChem CID 170548836) has the molecular formula C14H20N6O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is N-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]butanamide.

Molecular Properties

Compound NameN-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]butanamide
PubChem CID170548836
Molecular FormulaC14H20N6O5
Molecular Weight352.35 g/mol
Exact Mass352.15
IUPAC NameN-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]butanamide
SMILESCCCC(=O)NC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H20N6O5/c1-2-3-7(21)16-4-6-9(22)10(23)13(25-6)20-5-17-8-11(20)18-14(15)19-12(8)24/h5-6,9-10,13,22-23H,2-4H2,1H3,(H,16,21)(H3,15,18,19,24)/t6-,9-,10-,13-/m1/s1
InChIKeyPUWBDDTYVHAGMU-ZRFIDHNTSA-N
XLogP-1.76
TPSA168.38 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 5-1.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

2-amino-9-(3,4-dihydroxy-5-propyloxolan-2-yl)-1H-purin-6-one
CID 137081388
2-amino-9-[(2R,4R,5R)-5-(hydrazinylmethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 136663933
[(2S,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 136752831
[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylphosphonic acid
CID 136734354
2-amino-9-[(2R,3R,4R)-3-hydroxy-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135797824
bis(2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one);carbon monoxide;ruthenium(2+);dichloride
CID 135466942
2-amino-9-[(2S,3S,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-1H-purin-6-one
CID 135418169
2-amino-9-[(2R,3S,5S)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-1H-purin-6-one
CID 137067944
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(3-oxo-1,2,3λ5-dioxaphosphiran-3-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one
CID 135460969
3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxopropanoic acid
CID 135513774
2-amino-9-[(2R,3S,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 136930563
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl formate
CID 137148910

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]butanamide?
The IUPAC name of N-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]butanamide (CID 170548836) is N-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]butanamide.
What is the SMILES notation for N-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]butanamide?
The canonical SMILES for N-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]butanamide is CCCC(=O)NC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of N-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]butanamide?
The InChIKey is PUWBDDTYVHAGMU-ZRFIDHNTSA-N. The full InChI is InChI=1S/C14H20N6O5/c1-2-3-7(21)16-4-6-9(22)10(23)13(25-6)20-5-17-8-11(20)18-14(15)19-12(8)24/h5-6,9-10,13,22-23H,2-4H2,1H3,(H,16,21)(H3,15,18,19,24)/t6-,9-,10-,13-/m1/s1.
What are the key properties of N-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]butanamide?
N-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]butanamide has a molecular weight of 352.35 g/mol, XLogP of -1.76, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]butanamide is sourced from PubChem (CID 170548836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).