N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]purin-9-yl]oxolan-3-yl]-3,5-dimethoxybenzamide

C29H32N6O6 — CID 5289484

IUPACN-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]purin-9-yl]oxolan-3-yl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)N[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2cnc3c(N[C@@H]4CCCc5ccccc54)ncnc32)c1
InChIInChI=1S/C29H32N6O6/c1-39-18-10-17(11-19(12-18)40-2)28(38)34-23-25(37)22(13-36)41-29(23)35-15-32-24-26(30-14-31-27(24)35)33-21-9-5-7-16-6-3-4-8-20(16)21/h3-4,6,8,10-12,14-15,21-23,25,29,36-37H,5,7,9,13H2,1-2H3,(H,34,38)(H,30,31,33)/t21-,22-,23-,25-,29-/m1/s1
InChIKeyFDZQGEIYGFPMOB-ZUURFMEUSA-N
MW560.61 g/mol
LogP2.38
Rot. Bonds8

About N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]purin-9-yl]oxolan-3-yl]-3,5-dimethoxybenzamide

N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]purin-9-yl]oxolan-3-yl]-3,5-dimethoxybenzamide (PubChem CID 5289484) has the molecular formula C29H32N6O6 and a molecular weight of 560.61 g/mol. Its IUPAC name is N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]purin-9-yl]oxolan-3-yl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]purin-9-yl]oxolan-3-yl]-3,5-dimethoxybenzamide
PubChem CID5289484
Molecular FormulaC29H32N6O6
Molecular Weight560.61 g/mol
Exact Mass560.24
IUPAC NameN-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]purin-9-yl]oxolan-3-yl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)N[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2cnc3c(N[C@@H]4CCCc5ccccc54)ncnc32)c1
InChIInChI=1S/C29H32N6O6/c1-39-18-10-17(11-19(12-18)40-2)28(38)34-23-25(37)22(13-36)41-29(23)35-15-32-24-26(30-14-31-27(24)35)33-21-9-5-7-16-6-3-4-8-20(16)21/h3-4,6,8,10-12,14-15,21-23,25,29,36-37H,5,7,9,13H2,1-2H3,(H,34,38)(H,30,31,33)/t21-,22-,23-,25-,29-/m1/s1
InChIKeyFDZQGEIYGFPMOB-ZUURFMEUSA-N
XLogP2.38
TPSA152.88 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.61
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]purin-9-yl]oxolan-3-yl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]purin-9-yl]oxolan-3-yl]-3,5-dimethoxybenzamide (CID 5289484) is N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]purin-9-yl]oxolan-3-yl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]purin-9-yl]oxolan-3-yl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]purin-9-yl]oxolan-3-yl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)N[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2cnc3c(N[C@@H]4CCCc5ccccc54)ncnc32)c1.
What is the InChIKey of N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]purin-9-yl]oxolan-3-yl]-3,5-dimethoxybenzamide?
The InChIKey is FDZQGEIYGFPMOB-ZUURFMEUSA-N. The full InChI is InChI=1S/C29H32N6O6/c1-39-18-10-17(11-19(12-18)40-2)28(38)34-23-25(37)22(13-36)41-29(23)35-15-32-24-26(30-14-31-27(24)35)33-21-9-5-7-16-6-3-4-8-20(16)21/h3-4,6,8,10-12,14-15,21-23,25,29,36-37H,5,7,9,13H2,1-2H3,(H,34,38)(H,30,31,33)/t21-,22-,23-,25-,29-/m1/s1.
What are the key properties of N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]purin-9-yl]oxolan-3-yl]-3,5-dimethoxybenzamide?
N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]purin-9-yl]oxolan-3-yl]-3,5-dimethoxybenzamide has a molecular weight of 560.61 g/mol, XLogP of 2.38, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]purin-9-yl]oxolan-3-yl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 5289484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).