N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[3-(3-morpholin-4-ylpropylamino)-3-oxopropyl]oxolan-2-yl]purin-6-yl]benzamide

C26H33N7O6 — CID 51361591

IUPACN-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[3-(3-morpholin-4-ylpropylamino)-3-oxopropyl]oxolan-2-yl]purin-6-yl]benzamide
SMILESO=C(CC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O)NCCCN1CCOCC1
InChIInChI=1S/C26H33N7O6/c34-19(27-9-4-10-32-11-13-38-14-12-32)8-7-18-21(35)22(36)26(39-18)33-16-30-20-23(28-15-29-24(20)33)31-25(37)17-5-2-1-3-6-17/h1-3,5-6,15-16,18,21-22,26,35-36H,4,7-14H2,(H,27,34)(H,28,29,31,37)/t18-,21-,22-,26-/m1/s1
InChIKeyLHYZUJSMSQENRV-IUVOSCESSA-N
MW539.59 g/mol
LogP0.32
Rot. Bonds10

About N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[3-(3-morpholin-4-ylpropylamino)-3-oxopropyl]oxolan-2-yl]purin-6-yl]benzamide

N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[3-(3-morpholin-4-ylpropylamino)-3-oxopropyl]oxolan-2-yl]purin-6-yl]benzamide (PubChem CID 51361591) has the molecular formula C26H33N7O6 and a molecular weight of 539.59 g/mol. Its IUPAC name is N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[3-(3-morpholin-4-ylpropylamino)-3-oxopropyl]oxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[3-(3-morpholin-4-ylpropylamino)-3-oxopropyl]oxolan-2-yl]purin-6-yl]benzamide
PubChem CID51361591
Molecular FormulaC26H33N7O6
Molecular Weight539.59 g/mol
Exact Mass539.25
IUPAC NameN-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[3-(3-morpholin-4-ylpropylamino)-3-oxopropyl]oxolan-2-yl]purin-6-yl]benzamide
SMILESO=C(CC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O)NCCCN1CCOCC1
InChIInChI=1S/C26H33N7O6/c34-19(27-9-4-10-32-11-13-38-14-12-32)8-7-18-21(35)22(36)26(39-18)33-16-30-20-23(28-15-29-24(20)33)31-25(37)17-5-2-1-3-6-17/h1-3,5-6,15-16,18,21-22,26,35-36H,4,7-14H2,(H,27,34)(H,28,29,31,37)/t18-,21-,22-,26-/m1/s1
InChIKeyLHYZUJSMSQENRV-IUVOSCESSA-N
XLogP0.32
TPSA163.96 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.59
LogP ≤ 50.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[3-(3-morpholin-4-ylpropylamino)-3-oxopropyl]oxolan-2-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[3-(3-morpholin-4-ylpropylamino)-3-oxopropyl]oxolan-2-yl]purin-6-yl]benzamide (CID 51361591) is N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[3-(3-morpholin-4-ylpropylamino)-3-oxopropyl]oxolan-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[3-(3-morpholin-4-ylpropylamino)-3-oxopropyl]oxolan-2-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[3-(3-morpholin-4-ylpropylamino)-3-oxopropyl]oxolan-2-yl]purin-6-yl]benzamide is O=C(CC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O)NCCCN1CCOCC1.
What is the InChIKey of N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[3-(3-morpholin-4-ylpropylamino)-3-oxopropyl]oxolan-2-yl]purin-6-yl]benzamide?
The InChIKey is LHYZUJSMSQENRV-IUVOSCESSA-N. The full InChI is InChI=1S/C26H33N7O6/c34-19(27-9-4-10-32-11-13-38-14-12-32)8-7-18-21(35)22(36)26(39-18)33-16-30-20-23(28-15-29-24(20)33)31-25(37)17-5-2-1-3-6-17/h1-3,5-6,15-16,18,21-22,26,35-36H,4,7-14H2,(H,27,34)(H,28,29,31,37)/t18-,21-,22-,26-/m1/s1.
What are the key properties of N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[3-(3-morpholin-4-ylpropylamino)-3-oxopropyl]oxolan-2-yl]purin-6-yl]benzamide?
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[3-(3-morpholin-4-ylpropylamino)-3-oxopropyl]oxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 539.59 g/mol, XLogP of 0.32, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[3-(3-morpholin-4-ylpropylamino)-3-oxopropyl]oxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 51361591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).