N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3,4-dimethoxybenzamide

C19H22N6O6 — CID 51361716

IUPACN-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1OC
InChIInChI=1S/C19H22N6O6/c1-29-10-4-3-9(5-11(10)30-2)18(28)21-6-12-14(26)15(27)19(31-12)25-8-24-13-16(20)22-7-23-17(13)25/h3-5,7-8,12,14-15,19,26-27H,6H2,1-2H3,(H,21,28)(H2,20,22,23)/t12-,14-,15-,19-/m1/s1
InChIKeyTXLDLLBMIMYGDJ-QEPJRFBGSA-N
MW430.42 g/mol
LogP-0.53
Rot. Bonds6

About N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3,4-dimethoxybenzamide

N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3,4-dimethoxybenzamide (PubChem CID 51361716) has the molecular formula C19H22N6O6 and a molecular weight of 430.42 g/mol. Its IUPAC name is N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3,4-dimethoxybenzamide
PubChem CID51361716
Molecular FormulaC19H22N6O6
Molecular Weight430.42 g/mol
Exact Mass430.16
IUPAC NameN-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1OC
InChIInChI=1S/C19H22N6O6/c1-29-10-4-3-9(5-11(10)30-2)18(28)21-6-12-14(26)15(27)19(31-12)25-8-24-13-16(20)22-7-23-17(13)25/h3-5,7-8,12,14-15,19,26-27H,6H2,1-2H3,(H,21,28)(H2,20,22,23)/t12-,14-,15-,19-/m1/s1
InChIKeyTXLDLLBMIMYGDJ-QEPJRFBGSA-N
XLogP-0.53
TPSA166.87 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.42
LogP ≤ 5-0.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3,4-dimethoxybenzamide (CID 51361716) is N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1OC.
What is the InChIKey of N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3,4-dimethoxybenzamide?
The InChIKey is TXLDLLBMIMYGDJ-QEPJRFBGSA-N. The full InChI is InChI=1S/C19H22N6O6/c1-29-10-4-3-9(5-11(10)30-2)18(28)21-6-12-14(26)15(27)19(31-12)25-8-24-13-16(20)22-7-23-17(13)25/h3-5,7-8,12,14-15,19,26-27H,6H2,1-2H3,(H,21,28)(H2,20,22,23)/t12-,14-,15-,19-/m1/s1.
What are the key properties of N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3,4-dimethoxybenzamide?
N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3,4-dimethoxybenzamide has a molecular weight of 430.42 g/mol, XLogP of -0.53, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 51361716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).