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

C30H30N6O7 — CID 11966381

IUPACN-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[(3-hydroxynaphthalen-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(O)cc5ccccc45)ncnc32)c1
InChIInChI=1S/C30H30N6O7/c1-41-20-9-17(10-21(11-20)42-2)29(40)35-24-26(39)23(13-37)43-30(24)36-15-34-25-27(32-14-33-28(25)36)31-12-18-8-19(38)7-16-5-3-4-6-22(16)18/h3-11,14-15,23-24,26,30,37-39H,12-13H2,1-2H3,(H,35,40)(H,31,32,33)/t23-,24-,26-,30-/m1/s1
InChIKeyMCYLUJCIHWOOIO-JVUUKAHWSA-N
MW586.61 g/mol
LogP2.36
Rot. Bonds9

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

N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[(3-hydroxynaphthalen-1-yl)methylamino]purin-9-yl]oxolan-3-yl]-3,5-dimethoxybenzamide (PubChem CID 11966381) has the molecular formula C30H30N6O7 and a molecular weight of 586.61 g/mol. Its IUPAC name is N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[(3-hydroxynaphthalen-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-hydroxynaphthalen-1-yl)methylamino]purin-9-yl]oxolan-3-yl]-3,5-dimethoxybenzamide
PubChem CID11966381
Molecular FormulaC30H30N6O7
Molecular Weight586.61 g/mol
Exact Mass586.22
IUPAC NameN-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[(3-hydroxynaphthalen-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(O)cc5ccccc45)ncnc32)c1
InChIInChI=1S/C30H30N6O7/c1-41-20-9-17(10-21(11-20)42-2)29(40)35-24-26(39)23(13-37)43-30(24)36-15-34-25-27(32-14-33-28(25)36)31-12-18-8-19(38)7-16-5-3-4-6-22(16)18/h3-11,14-15,23-24,26,30,37-39H,12-13H2,1-2H3,(H,35,40)(H,31,32,33)/t23-,24-,26-,30-/m1/s1
InChIKeyMCYLUJCIHWOOIO-JVUUKAHWSA-N
XLogP2.36
TPSA173.11 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.61
LogP ≤ 52.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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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-hydroxynaphthalen-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-hydroxynaphthalen-1-yl)methylamino]purin-9-yl]oxolan-3-yl]-3,5-dimethoxybenzamide (CID 11966381) is N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[(3-hydroxynaphthalen-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-hydroxynaphthalen-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-hydroxynaphthalen-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(O)cc5ccccc45)ncnc32)c1.
What is the InChIKey of N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[(3-hydroxynaphthalen-1-yl)methylamino]purin-9-yl]oxolan-3-yl]-3,5-dimethoxybenzamide?
The InChIKey is MCYLUJCIHWOOIO-JVUUKAHWSA-N. The full InChI is InChI=1S/C30H30N6O7/c1-41-20-9-17(10-21(11-20)42-2)29(40)35-24-26(39)23(13-37)43-30(24)36-15-34-25-27(32-14-33-28(25)36)31-12-18-8-19(38)7-16-5-3-4-6-22(16)18/h3-11,14-15,23-24,26,30,37-39H,12-13H2,1-2H3,(H,35,40)(H,31,32,33)/t23-,24-,26-,30-/m1/s1.
What are the key properties of N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[(3-hydroxynaphthalen-1-yl)methylamino]purin-9-yl]oxolan-3-yl]-3,5-dimethoxybenzamide?
N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[(3-hydroxynaphthalen-1-yl)methylamino]purin-9-yl]oxolan-3-yl]-3,5-dimethoxybenzamide has a molecular weight of 586.61 g/mol, XLogP of 2.36, 9 rotatable bonds, 5 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-hydroxynaphthalen-1-yl)methylamino]purin-9-yl]oxolan-3-yl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 11966381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).