N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-1,3-benzodioxole-5-carboxamide

C23H26N6O6 — CID 11005362

IUPACN-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(N[C@@H]1[C@@H](O)[C@H](n2cnc3c(NC4CCCC4)ncnc32)O[C@@H]1CO)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H26N6O6/c30-8-16-17(28-22(32)12-5-6-14-15(7-12)34-11-33-14)19(31)23(35-16)29-10-26-18-20(24-9-25-21(18)29)27-13-3-1-2-4-13/h5-7,9-10,13,16-17,19,23,30-31H,1-4,8,11H2,(H,28,32)(H,24,25,27)/t16-,17+,19-,23-/m1/s1
InChIKeyJDPOJHPANAAIDO-PDPLOHQNSA-N
MW482.50 g/mol
LogP0.96
Rot. Bonds6

About N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-1,3-benzodioxole-5-carboxamide

N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 11005362) has the molecular formula C23H26N6O6 and a molecular weight of 482.50 g/mol. Its IUPAC name is N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID11005362
Molecular FormulaC23H26N6O6
Molecular Weight482.50 g/mol
Exact Mass482.19
IUPAC NameN-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(N[C@@H]1[C@@H](O)[C@H](n2cnc3c(NC4CCCC4)ncnc32)O[C@@H]1CO)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H26N6O6/c30-8-16-17(28-22(32)12-5-6-14-15(7-12)34-11-33-14)19(31)23(35-16)29-10-26-18-20(24-9-25-21(18)29)27-13-3-1-2-4-13/h5-7,9-10,13,16-17,19,23,30-31H,1-4,8,11H2,(H,28,32)(H,24,25,27)/t16-,17+,19-,23-/m1/s1
InChIKeyJDPOJHPANAAIDO-PDPLOHQNSA-N
XLogP0.96
TPSA152.88 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.50
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-1,3-benzodioxole-5-carboxamide (CID 11005362) is N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-1,3-benzodioxole-5-carboxamide is O=C(N[C@@H]1[C@@H](O)[C@H](n2cnc3c(NC4CCCC4)ncnc32)O[C@@H]1CO)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is JDPOJHPANAAIDO-PDPLOHQNSA-N. The full InChI is InChI=1S/C23H26N6O6/c30-8-16-17(28-22(32)12-5-6-14-15(7-12)34-11-33-14)19(31)23(35-16)29-10-26-18-20(24-9-25-21(18)29)27-13-3-1-2-4-13/h5-7,9-10,13,16-17,19,23,30-31H,1-4,8,11H2,(H,28,32)(H,24,25,27)/t16-,17+,19-,23-/m1/s1.
What are the key properties of N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-1,3-benzodioxole-5-carboxamide?
N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 482.50 g/mol, XLogP of 0.96, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 11005362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).