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

C31H32N6O7 — CID 11814031

IUPACN-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[(3-methoxynaphthalen-1-yl)methylamino]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(NCc4cc(OC)cc5ccccc45)ncnc32)c1
InChIInChI=1S/C31H32N6O7/c1-41-20-8-17-6-4-5-7-23(17)19(11-20)13-32-28-26-29(34-15-33-28)37(16-35-26)31-25(27(39)24(14-38)44-31)36-30(40)18-9-21(42-2)12-22(10-18)43-3/h4-12,15-16,24-25,27,31,38-39H,13-14H2,1-3H3,(H,36,40)(H,32,33,34)/t24-,25-,27-,31-/m1/s1
InChIKeyDIZLBTSEQRWCAD-VLVHCFGSSA-N
MW600.63 g/mol
LogP2.67
Rot. Bonds10

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

N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[(3-methoxynaphthalen-1-yl)methylamino]purin-9-yl]oxolan-3-yl]-3,5-dimethoxybenzamide (PubChem CID 11814031) has the molecular formula C31H32N6O7 and a molecular weight of 600.63 g/mol. Its IUPAC name is N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[(3-methoxynaphthalen-1-yl)methylamino]purin-9-yl]oxolan-3-yl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[(3-methoxynaphthalen-1-yl)methylamino]purin-9-yl]oxolan-3-yl]-3,5-dimethoxybenzamide
PubChem CID11814031
Molecular FormulaC31H32N6O7
Molecular Weight600.63 g/mol
Exact Mass600.23
IUPAC NameN-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[(3-methoxynaphthalen-1-yl)methylamino]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(NCc4cc(OC)cc5ccccc45)ncnc32)c1
InChIInChI=1S/C31H32N6O7/c1-41-20-8-17-6-4-5-7-23(17)19(11-20)13-32-28-26-29(34-15-33-28)37(16-35-26)31-25(27(39)24(14-38)44-31)36-30(40)18-9-21(42-2)12-22(10-18)43-3/h4-12,15-16,24-25,27,31,38-39H,13-14H2,1-3H3,(H,36,40)(H,32,33,34)/t24-,25-,27-,31-/m1/s1
InChIKeyDIZLBTSEQRWCAD-VLVHCFGSSA-N
XLogP2.67
TPSA162.11 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.63
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[(3-methoxynaphthalen-1-yl)methylamino]purin-9-yl]oxolan-3-yl]-3,5-dimethoxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[(3-methoxynaphthalen-1-yl)methylamino]purin-9-yl]oxolan-3-yl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[(3-methoxynaphthalen-1-yl)methylamino]purin-9-yl]oxolan-3-yl]-3,5-dimethoxybenzamide (CID 11814031) is N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[(3-methoxynaphthalen-1-yl)methylamino]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-[(3-methoxynaphthalen-1-yl)methylamino]purin-9-yl]oxolan-3-yl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[(3-methoxynaphthalen-1-yl)methylamino]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(NCc4cc(OC)cc5ccccc45)ncnc32)c1.
What is the InChIKey of N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[(3-methoxynaphthalen-1-yl)methylamino]purin-9-yl]oxolan-3-yl]-3,5-dimethoxybenzamide?
The InChIKey is DIZLBTSEQRWCAD-VLVHCFGSSA-N. The full InChI is InChI=1S/C31H32N6O7/c1-41-20-8-17-6-4-5-7-23(17)19(11-20)13-32-28-26-29(34-15-33-28)37(16-35-26)31-25(27(39)24(14-38)44-31)36-30(40)18-9-21(42-2)12-22(10-18)43-3/h4-12,15-16,24-25,27,31,38-39H,13-14H2,1-3H3,(H,36,40)(H,32,33,34)/t24-,25-,27-,31-/m1/s1.
What are the key properties of N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[(3-methoxynaphthalen-1-yl)methylamino]purin-9-yl]oxolan-3-yl]-3,5-dimethoxybenzamide?
N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[(3-methoxynaphthalen-1-yl)methylamino]purin-9-yl]oxolan-3-yl]-3,5-dimethoxybenzamide has a molecular weight of 600.63 g/mol, XLogP of 2.67, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[(3-methoxynaphthalen-1-yl)methylamino]purin-9-yl]oxolan-3-yl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 11814031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).