(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-iodophenyl)methylamino]purin-9-yl]-N-methyloxolane-2-carboxamide

C18H19IN6O4 — CID 6610314

IUPAC(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-iodophenyl)methylamino]purin-9-yl]-N-methyloxolane-2-carboxamide
SMILESCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccc(I)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H19IN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-2-4-10(19)5-3-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1
InChIKeyJTZRECOPNKCRTE-MOROJQBDSA-N
MW510.29 g/mol
LogP0.41
Rot. Bonds5

About (2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-iodophenyl)methylamino]purin-9-yl]-N-methyloxolane-2-carboxamide

(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-iodophenyl)methylamino]purin-9-yl]-N-methyloxolane-2-carboxamide (PubChem CID 6610314) has the molecular formula C18H19IN6O4 and a molecular weight of 510.29 g/mol. Its IUPAC name is (2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-iodophenyl)methylamino]purin-9-yl]-N-methyloxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-iodophenyl)methylamino]purin-9-yl]-N-methyloxolane-2-carboxamide
PubChem CID6610314
Molecular FormulaC18H19IN6O4
Molecular Weight510.29 g/mol
Exact Mass510.05
IUPAC Name(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-iodophenyl)methylamino]purin-9-yl]-N-methyloxolane-2-carboxamide
SMILESCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccc(I)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H19IN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-2-4-10(19)5-3-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1
InChIKeyJTZRECOPNKCRTE-MOROJQBDSA-N
XLogP0.41
TPSA134.42 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.29
LogP ≤ 50.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-iodophenyl)methylamino]purin-9-yl]-N-methyloxolane-2-carboxamide?
The IUPAC name of (2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-iodophenyl)methylamino]purin-9-yl]-N-methyloxolane-2-carboxamide (CID 6610314) is (2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-iodophenyl)methylamino]purin-9-yl]-N-methyloxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-iodophenyl)methylamino]purin-9-yl]-N-methyloxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-iodophenyl)methylamino]purin-9-yl]-N-methyloxolane-2-carboxamide is CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccc(I)cc4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-iodophenyl)methylamino]purin-9-yl]-N-methyloxolane-2-carboxamide?
The InChIKey is JTZRECOPNKCRTE-MOROJQBDSA-N. The full InChI is InChI=1S/C18H19IN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-2-4-10(19)5-3-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-iodophenyl)methylamino]purin-9-yl]-N-methyloxolane-2-carboxamide?
(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-iodophenyl)methylamino]purin-9-yl]-N-methyloxolane-2-carboxamide has a molecular weight of 510.29 g/mol, XLogP of 0.41, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-iodophenyl)methylamino]purin-9-yl]-N-methyloxolane-2-carboxamide is sourced from PubChem (CID 6610314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).