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

C29H28N6O6 — CID 11813682

IUPACN-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[(3-hydroxynaphthalen-1-yl)methylamino]purin-9-yl]oxolan-3-yl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2cnc3c(NCc4cc(O)cc5ccccc45)ncnc32)c1
InChIInChI=1S/C29H28N6O6/c1-40-20-7-4-6-17(11-20)28(39)34-23-25(38)22(13-36)41-29(23)35-15-33-24-26(31-14-32-27(24)35)30-12-18-10-19(37)9-16-5-2-3-8-21(16)18/h2-11,14-15,22-23,25,29,36-38H,12-13H2,1H3,(H,34,39)(H,30,31,32)/t22-,23-,25-,29-/m1/s1
InChIKeySILGTCMBPCTNAZ-BYHVZLFPSA-N
MW556.58 g/mol
LogP2.36
Rot. Bonds8

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

N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[(3-hydroxynaphthalen-1-yl)methylamino]purin-9-yl]oxolan-3-yl]-3-methoxybenzamide (PubChem CID 11813682) has the molecular formula C29H28N6O6 and a molecular weight of 556.58 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-methoxybenzamide.

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-methoxybenzamide
PubChem CID11813682
Molecular FormulaC29H28N6O6
Molecular Weight556.58 g/mol
Exact Mass556.21
IUPAC NameN-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[(3-hydroxynaphthalen-1-yl)methylamino]purin-9-yl]oxolan-3-yl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2cnc3c(NCc4cc(O)cc5ccccc45)ncnc32)c1
InChIInChI=1S/C29H28N6O6/c1-40-20-7-4-6-17(11-20)28(39)34-23-25(38)22(13-36)41-29(23)35-15-33-24-26(31-14-32-27(24)35)30-12-18-10-19(37)9-16-5-2-3-8-21(16)18/h2-11,14-15,22-23,25,29,36-38H,12-13H2,1H3,(H,34,39)(H,30,31,32)/t22-,23-,25-,29-/m1/s1
InChIKeySILGTCMBPCTNAZ-BYHVZLFPSA-N
XLogP2.36
TPSA163.88 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.58
LogP ≤ 52.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[(3-hydroxynaphthalen-1-yl)methylamino]purin-9-yl]oxolan-3-yl]-3-methoxybenzamide 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-hydroxynaphthalen-1-yl)methylamino]purin-9-yl]oxolan-3-yl]-3-methoxybenzamide?
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-methoxybenzamide (CID 11813682) is N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[(3-hydroxynaphthalen-1-yl)methylamino]purin-9-yl]oxolan-3-yl]-3-methoxybenzamide.
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-methoxybenzamide?
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-methoxybenzamide is COc1cccc(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-methoxybenzamide?
The InChIKey is SILGTCMBPCTNAZ-BYHVZLFPSA-N. The full InChI is InChI=1S/C29H28N6O6/c1-40-20-7-4-6-17(11-20)28(39)34-23-25(38)22(13-36)41-29(23)35-15-33-24-26(31-14-32-27(24)35)30-12-18-10-19(37)9-16-5-2-3-8-21(16)18/h2-11,14-15,22-23,25,29,36-38H,12-13H2,1H3,(H,34,39)(H,30,31,32)/t22-,23-,25-,29-/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-methoxybenzamide?
N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[(3-hydroxynaphthalen-1-yl)methylamino]purin-9-yl]oxolan-3-yl]-3-methoxybenzamide has a molecular weight of 556.58 g/mol, XLogP of 2.36, 8 rotatable bonds, 5 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-[(3-hydroxynaphthalen-1-yl)methylamino]purin-9-yl]oxolan-3-yl]-3-methoxybenzamide is sourced from PubChem (CID 11813682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).