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

C27H30N6O5 — CID 10839640

IUPACN-[(2R,3R,4S,5R)-2-[6-[(2,3-dimethylphenyl)methylamino]purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2cnc3c(NCc4cccc(C)c4C)ncnc32)c1
InChIInChI=1S/C27H30N6O5/c1-15-6-4-8-18(16(15)2)11-28-24-22-25(30-13-29-24)33(14-31-22)27-21(23(35)20(12-34)38-27)32-26(36)17-7-5-9-19(10-17)37-3/h4-10,13-14,20-21,23,27,34-35H,11-12H2,1-3H3,(H,32,36)(H,28,29,30)/t20-,21-,23-,27-/m1/s1
InChIKeyDHCRXJUAWSNOPW-AERZDHHNSA-N
MW518.57 g/mol
LogP2.11
Rot. Bonds8

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

N-[(2R,3R,4S,5R)-2-[6-[(2,3-dimethylphenyl)methylamino]purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-3-methoxybenzamide (PubChem CID 10839640) has the molecular formula C27H30N6O5 and a molecular weight of 518.57 g/mol. Its IUPAC name is N-[(2R,3R,4S,5R)-2-[6-[(2,3-dimethylphenyl)methylamino]purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(2R,3R,4S,5R)-2-[6-[(2,3-dimethylphenyl)methylamino]purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-3-methoxybenzamide
PubChem CID10839640
Molecular FormulaC27H30N6O5
Molecular Weight518.57 g/mol
Exact Mass518.23
IUPAC NameN-[(2R,3R,4S,5R)-2-[6-[(2,3-dimethylphenyl)methylamino]purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2cnc3c(NCc4cccc(C)c4C)ncnc32)c1
InChIInChI=1S/C27H30N6O5/c1-15-6-4-8-18(16(15)2)11-28-24-22-25(30-13-29-24)33(14-31-22)27-21(23(35)20(12-34)38-27)32-26(36)17-7-5-9-19(10-17)37-3/h4-10,13-14,20-21,23,27,34-35H,11-12H2,1-3H3,(H,32,36)(H,28,29,30)/t20-,21-,23-,27-/m1/s1
InChIKeyDHCRXJUAWSNOPW-AERZDHHNSA-N
XLogP2.11
TPSA143.65 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 52.11
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)-2-[6-[(2,3-dimethylphenyl)methylamino]purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-3-methoxybenzamide?
The IUPAC name of N-[(2R,3R,4S,5R)-2-[6-[(2,3-dimethylphenyl)methylamino]purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-3-methoxybenzamide (CID 10839640) is N-[(2R,3R,4S,5R)-2-[6-[(2,3-dimethylphenyl)methylamino]purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-3-methoxybenzamide.
What is the SMILES notation for N-[(2R,3R,4S,5R)-2-[6-[(2,3-dimethylphenyl)methylamino]purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-3-methoxybenzamide?
The canonical SMILES for N-[(2R,3R,4S,5R)-2-[6-[(2,3-dimethylphenyl)methylamino]purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-3-methoxybenzamide is COc1cccc(C(=O)N[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2cnc3c(NCc4cccc(C)c4C)ncnc32)c1.
What is the InChIKey of N-[(2R,3R,4S,5R)-2-[6-[(2,3-dimethylphenyl)methylamino]purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-3-methoxybenzamide?
The InChIKey is DHCRXJUAWSNOPW-AERZDHHNSA-N. The full InChI is InChI=1S/C27H30N6O5/c1-15-6-4-8-18(16(15)2)11-28-24-22-25(30-13-29-24)33(14-31-22)27-21(23(35)20(12-34)38-27)32-26(36)17-7-5-9-19(10-17)37-3/h4-10,13-14,20-21,23,27,34-35H,11-12H2,1-3H3,(H,32,36)(H,28,29,30)/t20-,21-,23-,27-/m1/s1.
What are the key properties of N-[(2R,3R,4S,5R)-2-[6-[(2,3-dimethylphenyl)methylamino]purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-3-methoxybenzamide?
N-[(2R,3R,4S,5R)-2-[6-[(2,3-dimethylphenyl)methylamino]purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-3-methoxybenzamide has a molecular weight of 518.57 g/mol, XLogP of 2.11, 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)-2-[6-[(2,3-dimethylphenyl)methylamino]purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-3-methoxybenzamide is sourced from PubChem (CID 10839640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).