N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]pent-4-enamide

C15H19N5O4 — CID 10592753

IUPACN-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]pent-4-enamide
SMILESC=CCCC(=O)Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C15H19N5O4/c1-2-3-4-11(23)19-14-13-15(17-7-16-14)20(8-18-13)12-5-9(22)10(6-21)24-12/h2,7-10,12,21-22H,1,3-6H2,(H,16,17,19,23)/t9-,10+,12+/m0/s1
InChIKeyXDHZKSPGUWFXOZ-HOSYDEDBSA-N
MW333.35 g/mol
LogP0.37
Rot. Bonds6

About N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]pent-4-enamide

N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]pent-4-enamide (PubChem CID 10592753) has the molecular formula C15H19N5O4 and a molecular weight of 333.35 g/mol. Its IUPAC name is N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]pent-4-enamide.

Molecular Properties

Compound NameN-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]pent-4-enamide
PubChem CID10592753
Molecular FormulaC15H19N5O4
Molecular Weight333.35 g/mol
Exact Mass333.14
IUPAC NameN-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]pent-4-enamide
SMILESC=CCCC(=O)Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C15H19N5O4/c1-2-3-4-11(23)19-14-13-15(17-7-16-14)20(8-18-13)12-5-9(22)10(6-21)24-12/h2,7-10,12,21-22H,1,3-6H2,(H,16,17,19,23)/t9-,10+,12+/m0/s1
InChIKeyXDHZKSPGUWFXOZ-HOSYDEDBSA-N
XLogP0.37
TPSA122.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]pent-4-enamide?
The IUPAC name of N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]pent-4-enamide (CID 10592753) is N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]pent-4-enamide.
What is the SMILES notation for N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]pent-4-enamide?
The canonical SMILES for N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]pent-4-enamide is C=CCCC(=O)Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1.
What is the InChIKey of N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]pent-4-enamide?
The InChIKey is XDHZKSPGUWFXOZ-HOSYDEDBSA-N. The full InChI is InChI=1S/C15H19N5O4/c1-2-3-4-11(23)19-14-13-15(17-7-16-14)20(8-18-13)12-5-9(22)10(6-21)24-12/h2,7-10,12,21-22H,1,3-6H2,(H,16,17,19,23)/t9-,10+,12+/m0/s1.
What are the key properties of N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]pent-4-enamide?
N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]pent-4-enamide has a molecular weight of 333.35 g/mol, XLogP of 0.37, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]pent-4-enamide is sourced from PubChem (CID 10592753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).