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

C29H28N6O5 — CID 11753045

IUPACN-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)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(NCc4cccc5ccccc45)ncnc32)c1
InChIInChI=1S/C29H28N6O5/c1-39-20-10-5-8-18(12-20)28(38)34-23-25(37)22(14-36)40-29(23)35-16-33-24-26(31-15-32-27(24)35)30-13-19-9-4-7-17-6-2-3-11-21(17)19/h2-12,15-16,22-23,25,29,36-37H,13-14H2,1H3,(H,34,38)(H,30,31,32)/t22-,23-,25-,29-/m1/s1
InChIKeyUMWAFTCCAGNLMN-BYHVZLFPSA-N
MW540.58 g/mol
LogP2.65
Rot. Bonds8

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

N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]-3-methoxybenzamide (PubChem CID 11753045) has the molecular formula C29H28N6O5 and a molecular weight of 540.58 g/mol. Its IUPAC name is N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]-3-methoxybenzamide
PubChem CID11753045
Molecular FormulaC29H28N6O5
Molecular Weight540.58 g/mol
Exact Mass540.21
IUPAC NameN-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)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(NCc4cccc5ccccc45)ncnc32)c1
InChIInChI=1S/C29H28N6O5/c1-39-20-10-5-8-18(12-20)28(38)34-23-25(37)22(14-36)40-29(23)35-16-33-24-26(31-15-32-27(24)35)30-13-19-9-4-7-17-6-2-3-11-21(17)19/h2-12,15-16,22-23,25,29,36-37H,13-14H2,1H3,(H,34,38)(H,30,31,32)/t22-,23-,25-,29-/m1/s1
InChIKeyUMWAFTCCAGNLMN-BYHVZLFPSA-N
XLogP2.65
TPSA143.65 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.58
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]-3-methoxybenzamide?
The IUPAC name of N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]-3-methoxybenzamide (CID 11753045) is N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)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-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]-3-methoxybenzamide?
The canonical SMILES for N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)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(NCc4cccc5ccccc45)ncnc32)c1.
What is the InChIKey of N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]-3-methoxybenzamide?
The InChIKey is UMWAFTCCAGNLMN-BYHVZLFPSA-N. The full InChI is InChI=1S/C29H28N6O5/c1-39-20-10-5-8-18(12-20)28(38)34-23-25(37)22(14-36)40-29(23)35-16-33-24-26(31-15-32-27(24)35)30-13-19-9-4-7-17-6-2-3-11-21(17)19/h2-12,15-16,22-23,25,29,36-37H,13-14H2,1H3,(H,34,38)(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-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]-3-methoxybenzamide?
N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]-3-methoxybenzamide has a molecular weight of 540.58 g/mol, XLogP of 2.65, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]-3-methoxybenzamide is sourced from PubChem (CID 11753045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).