(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-[[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxolane-2-carboxamide

C21H21N7O6 — CID 51360242

IUPAC(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-[[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxolane-2-carboxamide
SMILESCOc1cccc(-c2cc(CNC(=O)[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)no2)c1
InChIInChI=1S/C21H21N7O6/c1-32-12-4-2-3-10(5-12)13-6-11(27-34-13)7-23-20(31)17-15(29)16(30)21(33-17)28-9-26-14-18(22)24-8-25-19(14)28/h2-6,8-9,15-17,21,29-30H,7H2,1H3,(H,23,31)(H2,22,24,25)/t15-,16+,17-,21+/m0/s1
InChIKeyRXFFAVOQNLFHON-GRXQJBFDSA-N
MW467.44 g/mol
LogP0.01
Rot. Bonds6

About (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-[[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxolane-2-carboxamide

(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-[[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxolane-2-carboxamide (PubChem CID 51360242) has the molecular formula C21H21N7O6 and a molecular weight of 467.44 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-[[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-[[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxolane-2-carboxamide
PubChem CID51360242
Molecular FormulaC21H21N7O6
Molecular Weight467.44 g/mol
Exact Mass467.16
IUPAC Name(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-[[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxolane-2-carboxamide
SMILESCOc1cccc(-c2cc(CNC(=O)[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)no2)c1
InChIInChI=1S/C21H21N7O6/c1-32-12-4-2-3-10(5-12)13-6-11(27-34-13)7-23-20(31)17-15(29)16(30)21(33-17)28-9-26-14-18(22)24-8-25-19(14)28/h2-6,8-9,15-17,21,29-30H,7H2,1H3,(H,23,31)(H2,22,24,25)/t15-,16+,17-,21+/m0/s1
InChIKeyRXFFAVOQNLFHON-GRXQJBFDSA-N
XLogP0.01
TPSA183.67 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.44
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-[[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxolane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-[[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxolane-2-carboxamide?
The IUPAC name of (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-[[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxolane-2-carboxamide (CID 51360242) is (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-[[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-[[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-[[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxolane-2-carboxamide is COc1cccc(-c2cc(CNC(=O)[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)no2)c1.
What is the InChIKey of (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-[[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxolane-2-carboxamide?
The InChIKey is RXFFAVOQNLFHON-GRXQJBFDSA-N. The full InChI is InChI=1S/C21H21N7O6/c1-32-12-4-2-3-10(5-12)13-6-11(27-34-13)7-23-20(31)17-15(29)16(30)21(33-17)28-9-26-14-18(22)24-8-25-19(14)28/h2-6,8-9,15-17,21,29-30H,7H2,1H3,(H,23,31)(H2,22,24,25)/t15-,16+,17-,21+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-[[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxolane-2-carboxamide?
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-[[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxolane-2-carboxamide has a molecular weight of 467.44 g/mol, XLogP of 0.01, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-[[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxolane-2-carboxamide is sourced from PubChem (CID 51360242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).