[(2S)-4-[2-fluoro-6-(methylamino)purin-9-yl]-2-methoxy-2-methylbutyl] N-iodo-N-methylcarbamate

C14H20FIN6O3 — CID 170027903

IUPAC[(2S)-4-[2-fluoro-6-(methylamino)purin-9-yl]-2-methoxy-2-methylbutyl] N-iodo-N-methylcarbamate
SMILESCNc1nc(F)nc2c1ncn2CC[C@@](C)(COC(=O)N(C)I)OC
InChIInChI=1S/C14H20FIN6O3/c1-14(24-4,7-25-13(23)21(3)16)5-6-22-8-18-9-10(17-2)19-12(15)20-11(9)22/h8H,5-7H2,1-4H3,(H,17,19,20)/t14-/m0/s1
InChIKeyDHTBXHLTZCXPHU-AWEZNQCLSA-N
MW466.26 g/mol
LogP2.22
Rot. Bonds7

About [(2S)-4-[2-fluoro-6-(methylamino)purin-9-yl]-2-methoxy-2-methylbutyl] N-iodo-N-methylcarbamate

[(2S)-4-[2-fluoro-6-(methylamino)purin-9-yl]-2-methoxy-2-methylbutyl] N-iodo-N-methylcarbamate (PubChem CID 170027903) has the molecular formula C14H20FIN6O3 and a molecular weight of 466.26 g/mol. Its IUPAC name is [(2S)-4-[2-fluoro-6-(methylamino)purin-9-yl]-2-methoxy-2-methylbutyl] N-iodo-N-methylcarbamate.

Molecular Properties

Compound Name[(2S)-4-[2-fluoro-6-(methylamino)purin-9-yl]-2-methoxy-2-methylbutyl] N-iodo-N-methylcarbamate
PubChem CID170027903
Molecular FormulaC14H20FIN6O3
Molecular Weight466.26 g/mol
Exact Mass466.06
IUPAC Name[(2S)-4-[2-fluoro-6-(methylamino)purin-9-yl]-2-methoxy-2-methylbutyl] N-iodo-N-methylcarbamate
SMILESCNc1nc(F)nc2c1ncn2CC[C@@](C)(COC(=O)N(C)I)OC
InChIInChI=1S/C14H20FIN6O3/c1-14(24-4,7-25-13(23)21(3)16)5-6-22-8-18-9-10(17-2)19-12(15)20-11(9)22/h8H,5-7H2,1-4H3,(H,17,19,20)/t14-/m0/s1
InChIKeyDHTBXHLTZCXPHU-AWEZNQCLSA-N
XLogP2.22
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.26
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[2-fluoro-6-(methylamino)purin-9-yl]-2-methoxy-2-methylbutyl] N-iodo-N-methylcarbamate?
The IUPAC name of [(2S)-4-[2-fluoro-6-(methylamino)purin-9-yl]-2-methoxy-2-methylbutyl] N-iodo-N-methylcarbamate (CID 170027903) is [(2S)-4-[2-fluoro-6-(methylamino)purin-9-yl]-2-methoxy-2-methylbutyl] N-iodo-N-methylcarbamate.
What is the SMILES notation for [(2S)-4-[2-fluoro-6-(methylamino)purin-9-yl]-2-methoxy-2-methylbutyl] N-iodo-N-methylcarbamate?
The canonical SMILES for [(2S)-4-[2-fluoro-6-(methylamino)purin-9-yl]-2-methoxy-2-methylbutyl] N-iodo-N-methylcarbamate is CNc1nc(F)nc2c1ncn2CC[C@@](C)(COC(=O)N(C)I)OC.
What is the InChIKey of [(2S)-4-[2-fluoro-6-(methylamino)purin-9-yl]-2-methoxy-2-methylbutyl] N-iodo-N-methylcarbamate?
The InChIKey is DHTBXHLTZCXPHU-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H20FIN6O3/c1-14(24-4,7-25-13(23)21(3)16)5-6-22-8-18-9-10(17-2)19-12(15)20-11(9)22/h8H,5-7H2,1-4H3,(H,17,19,20)/t14-/m0/s1.
What are the key properties of [(2S)-4-[2-fluoro-6-(methylamino)purin-9-yl]-2-methoxy-2-methylbutyl] N-iodo-N-methylcarbamate?
[(2S)-4-[2-fluoro-6-(methylamino)purin-9-yl]-2-methoxy-2-methylbutyl] N-iodo-N-methylcarbamate has a molecular weight of 466.26 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-[2-fluoro-6-(methylamino)purin-9-yl]-2-methoxy-2-methylbutyl] N-iodo-N-methylcarbamate is sourced from PubChem (CID 170027903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).