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

C18H18ClIN6O4 — CID 46875855

IUPAC(2S,3S,4R)-5-[6-[(2-chloro-3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
SMILESCNC(=O)[C@H]1OC(n2cnc3c(NCc4cccc(I)c4Cl)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H18ClIN6O4/c1-21-17(29)14-12(27)13(28)18(30-14)26-7-25-11-15(23-6-24-16(11)26)22-5-8-3-2-4-9(20)10(8)19/h2-4,6-7,12-14,18,27-28H,5H2,1H3,(H,21,29)(H,22,23,24)/t12-,13+,14-,18?/m0/s1
InChIKeyAJASMUGOIFKXOZ-CDJKEZFESA-N
MW544.74 g/mol
LogP1.06
Rot. Bonds5

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

(2S,3S,4R)-5-[6-[(2-chloro-3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide (PubChem CID 46875855) has the molecular formula C18H18ClIN6O4 and a molecular weight of 544.74 g/mol. Its IUPAC name is (2S,3S,4R)-5-[6-[(2-chloro-3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R)-5-[6-[(2-chloro-3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
PubChem CID46875855
Molecular FormulaC18H18ClIN6O4
Molecular Weight544.74 g/mol
Exact Mass544.01
IUPAC Name(2S,3S,4R)-5-[6-[(2-chloro-3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
SMILESCNC(=O)[C@H]1OC(n2cnc3c(NCc4cccc(I)c4Cl)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H18ClIN6O4/c1-21-17(29)14-12(27)13(28)18(30-14)26-7-25-11-15(23-6-24-16(11)26)22-5-8-3-2-4-9(20)10(8)19/h2-4,6-7,12-14,18,27-28H,5H2,1H3,(H,21,29)(H,22,23,24)/t12-,13+,14-,18?/m0/s1
InChIKeyAJASMUGOIFKXOZ-CDJKEZFESA-N
XLogP1.06
TPSA134.42 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.74
LogP ≤ 51.06
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)-5-[6-[(2-chloro-3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?
The IUPAC name of (2S,3S,4R)-5-[6-[(2-chloro-3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide (CID 46875855) is (2S,3S,4R)-5-[6-[(2-chloro-3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R)-5-[6-[(2-chloro-3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R)-5-[6-[(2-chloro-3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide is CNC(=O)[C@H]1OC(n2cnc3c(NCc4cccc(I)c4Cl)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R)-5-[6-[(2-chloro-3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?
The InChIKey is AJASMUGOIFKXOZ-CDJKEZFESA-N. The full InChI is InChI=1S/C18H18ClIN6O4/c1-21-17(29)14-12(27)13(28)18(30-14)26-7-25-11-15(23-6-24-16(11)26)22-5-8-3-2-4-9(20)10(8)19/h2-4,6-7,12-14,18,27-28H,5H2,1H3,(H,21,29)(H,22,23,24)/t12-,13+,14-,18?/m0/s1.
What are the key properties of (2S,3S,4R)-5-[6-[(2-chloro-3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?
(2S,3S,4R)-5-[6-[(2-chloro-3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide has a molecular weight of 544.74 g/mol, XLogP of 1.06, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-5-[6-[(2-chloro-3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide is sourced from PubChem (CID 46875855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).